5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide

C25H32N4O3S — CID 3889646

IUPAC5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
SMILESCSc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C25H32N4O3S/c1-33-21-10-7-18(8-11-21)27-25(31)28-19-9-12-23(29-13-3-2-4-14-29)22(16-19)24(30)26-17-20-6-5-15-32-20/h7-12,16,20H,2-6,13-15,17H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyCBTSXULVRVLHQX-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.95
Rot. Bonds7

About 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide

5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide (PubChem CID 3889646) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
PubChem CID3889646
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
SMILESCSc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C25H32N4O3S/c1-33-21-10-7-18(8-11-21)27-25(31)28-19-9-12-23(29-13-3-2-4-14-29)22(16-19)24(30)26-17-20-6-5-15-32-20/h7-12,16,20H,2-6,13-15,17H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyCBTSXULVRVLHQX-UHFFFAOYSA-N
XLogP4.95
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3689843
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
5-[(3-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3504916
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5178487
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 4587542
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870
5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5228862

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide (CID 3889646) is 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide is CSc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
The InChIKey is CBTSXULVRVLHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-33-21-10-7-18(8-11-21)27-25(31)28-19-9-12-23(29-13-3-2-4-14-29)22(16-19)24(30)26-17-20-6-5-15-32-20/h7-12,16,20H,2-6,13-15,17H2,1H3,(H,26,30)(H2,27,28,31).
What are the key properties of 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide?
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide has a molecular weight of 468.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 3889646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).