N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide

C26H33N9O3S — CID 122180991

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cnn(C)c2)sc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1
InChIInChI=1S/C26H33N9O3S/c1-16-22(39-26(29-16)17-12-28-35(6)13-17)25(38)31-19-11-21(34(5)15-19)24(37)30-18-10-20(33(4)14-18)23(36)27-8-7-9-32(2)3/h10-15H,7-9H2,1-6H3,(H,27,36)(H,30,37)(H,31,38)
InChIKeyPMPRRWZFWDUAOM-UHFFFAOYSA-N
MW551.68 g/mol
LogP2.72
Rot. Bonds10

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 122180991) has the molecular formula C26H33N9O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID122180991
Molecular FormulaC26H33N9O3S
Molecular Weight551.68 g/mol
Exact Mass551.24
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cnn(C)c2)sc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1
InChIInChI=1S/C26H33N9O3S/c1-16-22(39-26(29-16)17-12-28-35(6)13-17)25(38)31-19-11-21(34(5)15-19)24(37)30-18-10-20(33(4)14-18)23(36)27-8-7-9-32(2)3/h10-15H,7-9H2,1-6H3,(H,27,36)(H,30,37)(H,31,38)
InChIKeyPMPRRWZFWDUAOM-UHFFFAOYSA-N
XLogP2.72
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide (CID 122180991) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide is Cc1nc(-c2cnn(C)c2)sc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1.
What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is PMPRRWZFWDUAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3S/c1-16-22(39-26(29-16)17-12-28-35(6)13-17)25(38)31-19-11-21(34(5)15-19)24(37)30-18-10-20(33(4)14-18)23(36)27-8-7-9-32(2)3/h10-15H,7-9H2,1-6H3,(H,27,36)(H,30,37)(H,31,38).
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 551.68 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122180991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).