N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

C30H41FN4O3S — CID 4059973

IUPACN-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCCC(C)NC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OC)cc2OC)n1
InChIInChI=1S/C30H41FN4O3S/c1-6-34(7-2)16-8-9-22(3)32-30(36)27-21-39-29(33-27)20-35(18-23-10-13-25(31)14-11-23)19-24-12-15-26(37-4)17-28(24)38-5/h10-15,17,21-22H,6-9,16,18-20H2,1-5H3,(H,32,36)
InChIKeyGZMTWUVIFIMLNS-UHFFFAOYSA-N
MW556.75 g/mol
LogP5.74
Rot. Bonds16

About N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4059973) has the molecular formula C30H41FN4O3S and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4059973
Molecular FormulaC30H41FN4O3S
Molecular Weight556.75 g/mol
Exact Mass556.29
IUPAC NameN-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCCC(C)NC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OC)cc2OC)n1
InChIInChI=1S/C30H41FN4O3S/c1-6-34(7-2)16-8-9-22(3)32-30(36)27-21-39-29(33-27)20-35(18-23-10-13-25(31)14-11-23)19-24-12-15-26(37-4)17-28(24)38-5/h10-15,17,21-22H,6-9,16,18-20H2,1-5H3,(H,32,36)
InChIKeyGZMTWUVIFIMLNS-UHFFFAOYSA-N
XLogP5.74
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 3375784
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1032061
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233208
N-[5-(diethylamino)pentan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5133696
N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4148596
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3627773
N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4155049
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
N-butan-2-yl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3336535
N-butyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4178366

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 4059973) is N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is CCN(CC)CCCC(C)NC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OC)cc2OC)n1.
What is the InChIKey of N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GZMTWUVIFIMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O3S/c1-6-34(7-2)16-8-9-22(3)32-30(36)27-21-39-29(33-27)20-35(18-23-10-13-25(31)14-11-23)19-24-12-15-26(37-4)17-28(24)38-5/h10-15,17,21-22H,6-9,16,18-20H2,1-5H3,(H,32,36).
What are the key properties of N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 556.75 g/mol, XLogP of 5.74, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)pentan-2-yl]-2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4059973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).