N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide

C25H34N8O4S — CID 3009883

IUPACN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC=O)cn2C)nc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1
InChIInChI=1S/C25H34N8O4S/c1-15(2)21-20(29-25(38-21)30-23(36)19-10-16(27-14-34)12-32(19)5)24(37)28-17-11-18(33(6)13-17)22(35)26-8-7-9-31(3)4/h10-15H,7-9H2,1-6H3,(H,26,35)(H,27,34)(H,28,37)(H,29,30,36)
InChIKeyDVRGOALYAOENCA-UHFFFAOYSA-N
MW542.67 g/mol
LogP2.70
Rot. Bonds12

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 3009883) has the molecular formula C25H34N8O4S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID3009883
Molecular FormulaC25H34N8O4S
Molecular Weight542.67 g/mol
Exact Mass542.24
IUPAC NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(NC(=O)c2cc(NC=O)cn2C)nc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1
InChIInChI=1S/C25H34N8O4S/c1-15(2)21-20(29-25(38-21)30-23(36)19-10-16(27-14-34)12-32(19)5)24(37)28-17-11-18(33(6)13-17)22(35)26-8-7-9-31(3)4/h10-15H,7-9H2,1-6H3,(H,26,35)(H,27,34)(H,28,37)(H,29,30,36)
InChIKeyDVRGOALYAOENCA-UHFFFAOYSA-N
XLogP2.70
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 3009883) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(NC(=O)c2cc(NC=O)cn2C)nc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1.
What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is DVRGOALYAOENCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O4S/c1-15(2)21-20(29-25(38-21)30-23(36)19-10-16(27-14-34)12-32(19)5)24(37)28-17-11-18(33(6)13-17)22(35)26-8-7-9-31(3)4/h10-15H,7-9H2,1-6H3,(H,26,35)(H,27,34)(H,28,37)(H,29,30,36).
What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-2-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3009883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).