N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide

C21H32N4O2S — CID 93200487

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide
SMILESCCNC(=S)N1CCC([C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](C)CC)CC1
InChIInChI=1S/C21H32N4O2S/c1-4-15(3)23-20(27)18(24-19(26)17-9-7-6-8-10-17)16-11-13-25(14-12-16)21(28)22-5-2/h6-10,15-16,18H,4-5,11-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,26)/t15-,18-/m0/s1
InChIKeyGSUNXUMJUZYCMO-YJBOKZPZSA-N
MW404.58 g/mol
LogP2.31
Rot. Bonds7

About N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide (PubChem CID 93200487) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide
PubChem CID93200487
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide
SMILESCCNC(=S)N1CCC([C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](C)CC)CC1
InChIInChI=1S/C21H32N4O2S/c1-4-15(3)23-20(27)18(24-19(26)17-9-7-6-8-10-17)16-11-13-25(14-12-16)21(28)22-5-2/h6-10,15-16,18H,4-5,11-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,26)/t15-,18-/m0/s1
InChIKeyGSUNXUMJUZYCMO-YJBOKZPZSA-N
XLogP2.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199469
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199468
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199454
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199477
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-4-methylbenzamide
CID 42840475
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200225
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-methylbenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200287
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46020733

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide (CID 93200487) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide is CCNC(=S)N1CCC([C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](C)CC)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide?
The InChIKey is GSUNXUMJUZYCMO-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-4-15(3)23-20(27)18(24-19(26)17-9-7-6-8-10-17)16-11-13-25(14-12-16)21(28)22-5-2/h6-10,15-16,18H,4-5,11-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,26)/t15-,18-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide has a molecular weight of 404.58 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93200487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).