(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C20H28N6O4S2 — CID 71579837

IUPAC(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cn2cccn2)CC1=O
InChIInChI=1S/C20H28N6O4S2/c27-18-14-25(32(29,30)15-24-9-4-7-22-24)10-11-26(18)17(13-16-5-2-1-3-6-16)19(28)23-20-21-8-12-31-20/h4,7-9,12,16-17H,1-3,5-6,10-11,13-15H2,(H,21,23,28)/t17-/m0/s1
InChIKeyXKCMGXBTWVTJPC-KRWDZBQOSA-N
MW480.62 g/mol
LogP1.75
Rot. Bonds8

About (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 71579837) has the molecular formula C20H28N6O4S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID71579837
Molecular FormulaC20H28N6O4S2
Molecular Weight480.62 g/mol
Exact Mass480.16
IUPAC Name(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cn2cccn2)CC1=O
InChIInChI=1S/C20H28N6O4S2/c27-18-14-25(32(29,30)15-24-9-4-7-22-24)10-11-26(18)17(13-16-5-2-1-3-6-16)19(28)23-20-21-8-12-31-20/h4,7-9,12,16-17H,1-3,5-6,10-11,13-15H2,(H,21,23,28)/t17-/m0/s1
InChIKeyXKCMGXBTWVTJPC-KRWDZBQOSA-N
XLogP1.75
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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(2S)-3-cyclohexyl-2-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
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N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
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(2S)-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
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[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
CID 145480384

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 71579837) is (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cn2cccn2)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is XKCMGXBTWVTJPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N6O4S2/c27-18-14-25(32(29,30)15-24-9-4-7-22-24)10-11-26(18)17(13-16-5-2-1-3-6-16)19(28)23-20-21-8-12-31-20/h4,7-9,12,16-17H,1-3,5-6,10-11,13-15H2,(H,21,23,28)/t17-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 480.62 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 71579837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).