N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide

C25H39N5OS — CID 166670474

IUPACN-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC/C=C\C=C1\C(CC(CCCC)NC(=O)c2cnc(N3CCN(C)[C@H](C)C3)s2)=CNC1C
InChIInChI=1S/C25H39N5OS/c1-6-8-10-21(14-20-15-26-19(4)22(20)11-9-7-2)28-24(31)23-16-27-25(32-23)30-13-12-29(5)18(3)17-30/h7,9,11,15-16,18-19,21,26H,6,8,10,12-14,17H2,1-5H3,(H,28,31)/b9-7-,22-11+/t18-,19?,21?/m1/s1
InChIKeyWGINQIVVWZEERQ-VCSNJDJYSA-N
MW457.69 g/mol
LogP4.34
Rot. Bonds9

About N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide

N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 166670474) has the molecular formula C25H39N5OS and a molecular weight of 457.69 g/mol. Its IUPAC name is N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID166670474
Molecular FormulaC25H39N5OS
Molecular Weight457.69 g/mol
Exact Mass457.29
IUPAC NameN-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC/C=C\C=C1\C(CC(CCCC)NC(=O)c2cnc(N3CCN(C)[C@H](C)C3)s2)=CNC1C
InChIInChI=1S/C25H39N5OS/c1-6-8-10-21(14-20-15-26-19(4)22(20)11-9-7-2)28-24(31)23-16-27-25(32-23)30-13-12-29(5)18(3)17-30/h7,9,11,15-16,18-19,21,26H,6,8,10,12-14,17H2,1-5H3,(H,28,31)/b9-7-,22-11+/t18-,19?,21?/m1/s1
InChIKeyWGINQIVVWZEERQ-VCSNJDJYSA-N
XLogP4.34
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 166670474) is N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide is C/C=C\C=C1\C(CC(CCCC)NC(=O)c2cnc(N3CCN(C)[C@H](C)C3)s2)=CNC1C.
What is the InChIKey of N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is WGINQIVVWZEERQ-VCSNJDJYSA-N. The full InChI is InChI=1S/C25H39N5OS/c1-6-8-10-21(14-20-15-26-19(4)22(20)11-9-7-2)28-24(31)23-16-27-25(32-23)30-13-12-29(5)18(3)17-30/h7,9,11,15-16,18-19,21,26H,6,8,10,12-14,17H2,1-5H3,(H,28,31)/b9-7-,22-11+/t18-,19?,21?/m1/s1.
What are the key properties of N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 457.69 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3Z)-3-[(Z)-but-2-enylidene]-2-methyl-1,2-dihydropyrrol-4-yl]hexan-2-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166670474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).