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

C25H29FN4O2S — CID 93200508

IUPACN-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NC2CC2)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H29FN4O2S/c1-16-2-4-18(5-3-16)23(31)29-22(24(32)27-20-10-11-20)17-12-14-30(15-13-17)25(33)28-21-8-6-19(26)7-9-21/h2-9,17,20,22H,10-15H2,1H3,(H,27,32)(H,28,33)(H,29,31)/t22-/m0/s1
InChIKeyOZRVBXAWOQWCPB-QFIPXVFZSA-N
MW468.60 g/mol
LogP3.62
Rot. Bonds6

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

N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 93200508) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID93200508
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC NameN-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NC2CC2)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H29FN4O2S/c1-16-2-4-18(5-3-16)23(31)29-22(24(32)27-20-10-11-20)17-12-14-30(15-13-17)25(33)28-21-8-6-19(26)7-9-21/h2-9,17,20,22H,10-15H2,1H3,(H,27,32)(H,28,33)(H,29,31)/t22-/m0/s1
InChIKeyOZRVBXAWOQWCPB-QFIPXVFZSA-N
XLogP3.62
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.62
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-[(1R)-2-(cyclopropylamino)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199855
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-(cyclopropylamino)-2-oxoethyl]-4-fluorobenzamide
CID 93196691
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93200415
N-[2-(cyclopropylamino)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
CID 42840312
N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 46020513
N-[2-(cyclopropylamino)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46019160
N-[2-anilino-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46014635
N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46020757
N-[2-anilino-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46014640
N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide
CID 93200441
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
CID 43814172
N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-(cyclopropylamino)-2-oxoethyl]-4-methoxybenzamide
CID 93197604

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide (CID 93200508) is N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C(=O)NC2CC2)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is OZRVBXAWOQWCPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-16-2-4-18(5-3-16)23(31)29-22(24(32)27-20-10-11-20)17-12-14-30(15-13-17)25(33)28-21-8-6-19(26)7-9-21/h2-9,17,20,22H,10-15H2,1H3,(H,27,32)(H,28,33)(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide?
N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 93200508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).