N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide

C26H38N6O3S — CID 66661404

IUPACN-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc(C(=O)NC(C)(C)C)cs3)CC2)cc1
InChIInChI=1S/C26H38N6O3S/c1-18(2)10-11-27-25(35)28-20-8-6-19(7-9-20)24(34)32-14-12-31(13-15-32)16-22-29-21(17-36-22)23(33)30-26(3,4)5/h6-9,17-18H,10-16H2,1-5H3,(H,30,33)(H2,27,28,35)
InChIKeyRDMDZBVJKFGMKG-UHFFFAOYSA-N
MW514.70 g/mol
LogP3.80
Rot. Bonds8

About N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide

N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 66661404) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID66661404
Molecular FormulaC26H38N6O3S
Molecular Weight514.70 g/mol
Exact Mass514.27
IUPAC NameN-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc(C(=O)NC(C)(C)C)cs3)CC2)cc1
InChIInChI=1S/C26H38N6O3S/c1-18(2)10-11-27-25(35)28-20-8-6-19(7-9-20)24(34)32-14-12-31(13-15-32)16-22-29-21(17-36-22)23(33)30-26(3,4)5/h6-9,17-18H,10-16H2,1-5H3,(H,30,33)(H2,27,28,35)
InChIKeyRDMDZBVJKFGMKG-UHFFFAOYSA-N
XLogP3.80
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 70909383
N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide
CID 5056758
2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624449
4-[[4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]benzamide
CID 154742123
(3,4-dimethylphenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 121067580
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 46056147
N-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056237
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
N-cyclobutyl-2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 66661222
2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 46056114
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 66661404) is N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide is CC(C)CCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc(C(=O)NC(C)(C)C)cs3)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RDMDZBVJKFGMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3S/c1-18(2)10-11-27-25(35)28-20-8-6-19(7-9-20)24(34)32-14-12-31(13-15-32)16-22-29-21(17-36-22)23(33)30-26(3,4)5/h6-9,17-18H,10-16H2,1-5H3,(H,30,33)(H2,27,28,35).
What are the key properties of N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide?
N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 514.70 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66661404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).