N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

C26H33FN4O2S — CID 93200415

IUPACN-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C26H33FN4O2S/c1-4-18(3)28-25(33)23(30-24(32)22-8-6-5-7-17(22)2)19-13-15-31(16-14-19)26(34)29-21-11-9-20(27)10-12-21/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)/t18-,23+/m0/s1
InChIKeyUXFDWVZYDRWVPD-FDDCHVKYSA-N
MW484.64 g/mol
LogP4.26
Rot. Bonds7

About N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 93200415) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
PubChem CID93200415
Molecular FormulaC26H33FN4O2S
Molecular Weight484.64 g/mol
Exact Mass484.23
IUPAC NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C26H33FN4O2S/c1-4-18(3)28-25(33)23(30-24(32)22-8-6-5-7-17(22)2)19-13-15-31(16-14-19)26(34)29-21-11-9-20(27)10-12-21/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)/t18-,23+/m0/s1
InChIKeyUXFDWVZYDRWVPD-FDDCHVKYSA-N
XLogP4.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.26
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)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-methylbenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200287
N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46019064
N-[2-(butan-2-ylamino)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019617
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197838
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-2-methylbenzamide
CID 42840332
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 97496251
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196655
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197824
N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93200508
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 93196404
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (CID 93200415) is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is UXFDWVZYDRWVPD-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-4-18(3)28-25(33)23(30-24(32)22-8-6-5-7-17(22)2)19-13-15-31(16-14-19)26(34)29-21-11-9-20(27)10-12-21/h5-12,18-19,23H,4,13-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)/t18-,23+/m0/s1.
What are the key properties of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 484.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93200415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).