N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide

C34H39N9O4S — CID 23730610

IUPACN-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C34H39N9O4S/c1-20(2)29-28(33(47)35-12-9-13-41(3)4)39-34(48-29)40-32(46)27-16-24(19-43(27)6)38-31(45)26-15-23(18-42(26)5)37-30(44)25-14-21-10-7-8-11-22(21)17-36-25/h7-8,10-11,14-20H,9,12-13H2,1-6H3,(H,35,47)(H,37,44)(H,38,45)(H,39,40,46)
InChIKeyGURMZBIUGPKZTD-UHFFFAOYSA-N
MW669.81 g/mol
LogP4.93
Rot. Bonds12

About N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 23730610) has the molecular formula C34H39N9O4S and a molecular weight of 669.81 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID23730610
Molecular FormulaC34H39N9O4S
Molecular Weight669.81 g/mol
Exact Mass669.28
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C34H39N9O4S/c1-20(2)29-28(33(47)35-12-9-13-41(3)4)39-34(48-29)40-32(46)27-16-24(19-43(27)6)38-31(45)26-15-23(18-42(26)5)37-30(44)25-14-21-10-7-8-11-22(21)17-36-25/h7-8,10-11,14-20H,9,12-13H2,1-6H3,(H,35,47)(H,37,44)(H,38,45)(H,39,40,46)
InChIKeyGURMZBIUGPKZTD-UHFFFAOYSA-N
XLogP4.93
TPSA155.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.81
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[3-(Dimethylamino)propyl]-2-({[4-({[4-(formylamino)-1-methyl-1H-pyrrol-2-YL]carbonyl}amino)-1-methyl-1H-pyrrol-2-YL]carbonyl}amino)-5-isopropyl-1,3-thiazole-4-carboxamide
CID 448379
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 11093600
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 23729591
5-isopentyl-2-[[1-methyl-4-[[4-[(E)-2-(2-naphthyl)vinyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholinoethyl)thiazole-4-carboxamide
CID 23729693
5-isopentyl-2-[[1-methyl-4-[[4-[(E)-2-(2-quinolyl)vinyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholinoethyl)thiazole-4-carboxamide
CID 23730379
5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 24851769
2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24952336
2-[[4-[[4-[[amino-(3-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 145973581
2-[[4-[[4-[[amino-(3-chlorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 155550392
2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 23729689
N-[3-(dimethylamino)propyl]-5-isopentyl-2-[[4-(isoquinoline-3-carbonylamino)-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 23729901
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 44436055

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 23730610) is N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is GURMZBIUGPKZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O4S/c1-20(2)29-28(33(47)35-12-9-13-41(3)4)39-34(48-29)40-32(46)27-16-24(19-43(27)6)38-31(45)26-15-23(18-42(26)5)37-30(44)25-14-21-10-7-8-11-22(21)17-36-25/h7-8,10-11,14-20H,9,12-13H2,1-6H3,(H,35,47)(H,37,44)(H,38,45)(H,39,40,46).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 669.81 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23730610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).