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

C34H42ClN9O4S — CID 155550392

IUPAC2-[[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
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H42ClN9O4S/c1-21(2)8-9-28-29(33(47)37-10-11-44-12-14-48-15-13-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-5-7-23(35)16-22/h5-7,16-21H,8-15H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46)
InChIKeyDWCNVZABIKEPEV-UHFFFAOYSA-N
MW708.29 g/mol
LogP4.67
Rot. Bonds13

About 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

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 (PubChem CID 155550392) has the molecular formula C34H42ClN9O4S and a molecular weight of 708.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID155550392
Molecular FormulaC34H42ClN9O4S
Molecular Weight708.29 g/mol
Exact Mass707.28
IUPAC Name2-[[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
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H42ClN9O4S/c1-21(2)8-9-28-29(33(47)37-10-11-44-12-14-48-15-13-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-5-7-23(35)16-22/h5-7,16-21H,8-15H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46)
InChIKeyDWCNVZABIKEPEV-UHFFFAOYSA-N
XLogP4.67
TPSA160.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.29
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 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?
The InChIKey is DWCNVZABIKEPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN9O4S/c1-21(2)8-9-28-29(33(47)37-10-11-44-12-14-48-15-13-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-5-7-23(35)16-22/h5-7,16-21H,8-15H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46).
What are the key properties of 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?
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 has a molecular weight of 708.29 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155550392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).