(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide

C19H31N3O2S — CID 26130837

IUPAC(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide
SMILESCCC(C)(C)C1CCC(NC(=O)C[C@H](NC(N)=O)c2cccs2)CC1
InChIInChI=1S/C19H31N3O2S/c1-4-19(2,3)13-7-9-14(10-8-13)21-17(23)12-15(22-18(20)24)16-6-5-11-25-16/h5-6,11,13-15H,4,7-10,12H2,1-3H3,(H,21,23)(H3,20,22,24)/t13?,14?,15-/m0/s1
InChIKeyKMEJGFGQDUAQST-NRXISQOPSA-N
MW365.54 g/mol
LogP3.96
Rot. Bonds7

About (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide

(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide (PubChem CID 26130837) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide
PubChem CID26130837
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide
SMILESCCC(C)(C)C1CCC(NC(=O)C[C@H](NC(N)=O)c2cccs2)CC1
InChIInChI=1S/C19H31N3O2S/c1-4-19(2,3)13-7-9-14(10-8-13)21-17(23)12-15(22-18(20)24)16-6-5-11-25-16/h5-6,11,13-15H,4,7-10,12H2,1-3H3,(H,21,23)(H3,20,22,24)/t13?,14?,15-/m0/s1
InChIKeyKMEJGFGQDUAQST-NRXISQOPSA-N
XLogP3.96
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide
CID 26130835
(3R)-3-(carbamoylamino)-N-[(1R,2R)-2-methylcyclohexyl]-3-thiophen-2-ylpropanamide
CID 26026931
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-4-methylpentanoic acid
CID 119357780
3-(carbamoylamino)-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-thiophen-2-ylpropanamide
CID 55931831
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
N-[4-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 33295067
N-[2-(tert-butylamino)-2-oxoethyl]-3-(carbamoylamino)-N-methyl-3-thiophen-2-ylpropanamide
CID 86915677
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126169
[3-[2-(cyclohexanecarbonyl)hydrazinyl]-3-oxo-1-thiophen-2-ylpropyl]urea
CID 42931435
(3S)-3-(carbamoylamino)-N-cyclopropyl-N-(3-methylbutyl)-3-thiophen-2-ylpropanamide
CID 95156252
3-(carbamoylamino)-N-methyl-N-piperidin-4-yl-3-thiophen-2-ylpropanamide
CID 119443018

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide (CID 26130837) is (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide is CCC(C)(C)C1CCC(NC(=O)C[C@H](NC(N)=O)c2cccs2)CC1.
What is the InChIKey of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide?
The InChIKey is KMEJGFGQDUAQST-NRXISQOPSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-4-19(2,3)13-7-9-14(10-8-13)21-17(23)12-15(22-18(20)24)16-6-5-11-25-16/h5-6,11,13-15H,4,7-10,12H2,1-3H3,(H,21,23)(H3,20,22,24)/t13?,14?,15-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide?
(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide has a molecular weight of 365.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 26130837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).