N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide

C24H31N5O3S — CID 87418371

IUPACN-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(C(=O)NCc2ccccc2)CC1=O
InChIInChI=1S/C24H31N5O3S/c30-21-17-28(24(32)26-16-19-9-5-2-6-10-19)12-13-29(21)20(15-18-7-3-1-4-8-18)22(31)27-23-25-11-14-33-23/h2,5-6,9-11,14,18,20H,1,3-4,7-8,12-13,15-17H2,(H,26,32)(H,25,27,31)
InChIKeyXNKVHYMIRADNED-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.47
Rot. Bonds7

About N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide

N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide (PubChem CID 87418371) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
PubChem CID87418371
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(C(=O)NCc2ccccc2)CC1=O
InChIInChI=1S/C24H31N5O3S/c30-21-17-28(24(32)26-16-19-9-5-2-6-10-19)12-13-29(21)20(15-18-7-3-1-4-8-18)22(31)27-23-25-11-14-33-23/h2,5-6,9-11,14,18,20H,1,3-4,7-8,12-13,15-17H2,(H,26,32)(H,25,27,31)
InChIKeyXNKVHYMIRADNED-UHFFFAOYSA-N
XLogP3.47
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide
CID 76585085
N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
CID 87420150
(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25071822
(2S)-3-cyclohexyl-2-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25070876
3-cycloheptyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 10271316
[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
CID 145480384
(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 71579837
(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070549
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585051
3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418150
3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)amino]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 145480379
3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418701

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide (CID 87418371) is N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide is O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(C(=O)NCc2ccccc2)CC1=O.
What is the InChIKey of N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
The InChIKey is XNKVHYMIRADNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c30-21-17-28(24(32)26-16-19-9-5-2-6-10-19)12-13-29(21)20(15-18-7-3-1-4-8-18)22(31)27-23-25-11-14-33-23/h2,5-6,9-11,14,18,20H,1,3-4,7-8,12-13,15-17H2,(H,26,32)(H,25,27,31).
What are the key properties of N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 87418371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).