2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide

C36H39N13O6S4 — CID 101065009

IUPAC2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide
SMILESCN(C)CCCNC(=O)c1cnc(NC(=O)c2cnc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ncc(C(=O)Nc6ncc(C(=O)NCCCN(C)C)s6)s5)cc4c3)s2)s1
InChIInChI=1S/C36H39N13O6S4/c1-48(2)11-5-9-37-29(52)23-15-39-35(56-23)46-31(54)25-17-41-33(58-25)44-27(50)19-7-8-21-20(13-19)14-22(43-21)28(51)45-34-42-18-26(59-34)32(55)47-36-40-16-24(57-36)30(53)38-10-6-12-49(3)4/h7-8,13-18,43H,5-6,9-12H2,1-4H3,(H,37,52)(H,38,53)(H,39,46,54)(H,40,47,55)(H,41,44,50)(H,42,45,51)
InChIKeyBDGPNOOPMMVIJY-UHFFFAOYSA-N
MW878.06 g/mol
LogP4.37
Rot. Bonds18

About 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide

2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 101065009) has the molecular formula C36H39N13O6S4 and a molecular weight of 878.06 g/mol. Its IUPAC name is 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide
PubChem CID101065009
Molecular FormulaC36H39N13O6S4
Molecular Weight878.06 g/mol
Exact Mass877.20
IUPAC Name2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide
SMILESCN(C)CCCNC(=O)c1cnc(NC(=O)c2cnc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ncc(C(=O)Nc6ncc(C(=O)NCCCN(C)C)s6)s5)cc4c3)s2)s1
InChIInChI=1S/C36H39N13O6S4/c1-48(2)11-5-9-37-29(52)23-15-39-35(56-23)46-31(54)25-17-41-33(58-25)44-27(50)19-7-8-21-20(13-19)14-22(43-21)28(51)45-34-42-18-26(59-34)32(55)47-36-40-16-24(57-36)30(53)38-10-6-12-49(3)4/h7-8,13-18,43H,5-6,9-12H2,1-4H3,(H,37,52)(H,38,53)(H,39,46,54)(H,40,47,55)(H,41,44,50)(H,42,45,51)
InChIKeyBDGPNOOPMMVIJY-UHFFFAOYSA-N
XLogP4.37
TPSA248.43 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.06
LogP ≤ 54.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide with MolForge

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-thiazol-2-yl-1H-indole-7-carboxamide
CID 507919
4-methyl-1-oxo-N-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951676
Methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 15952436
2-[(4-Methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143528
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143541
Indole-based 6-membered lactam, 3b
CID 44143545
Indole-based 6-membered lactam, 3e
CID 44143547
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143540
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351534
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1H-indole-2-carboxamide
CID 72188285
Indole-based 6-membered lactam, 3f
CID 44143548

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide (CID 101065009) is 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide is CN(C)CCCNC(=O)c1cnc(NC(=O)c2cnc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ncc(C(=O)Nc6ncc(C(=O)NCCCN(C)C)s6)s5)cc4c3)s2)s1.
What is the InChIKey of 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is BDGPNOOPMMVIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N13O6S4/c1-48(2)11-5-9-37-29(52)23-15-39-35(56-23)46-31(54)25-17-41-33(58-25)44-27(50)19-7-8-21-20(13-19)14-22(43-21)28(51)45-34-42-18-26(59-34)32(55)47-36-40-16-24(57-36)30(53)38-10-6-12-49(3)4/h7-8,13-18,43H,5-6,9-12H2,1-4H3,(H,37,52)(H,38,53)(H,39,46,54)(H,40,47,55)(H,41,44,50)(H,42,45,51).
What are the key properties of 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide?
2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 878.06 g/mol, XLogP of 4.37, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 101065009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).