2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide

C21H31N3O2S — CID 119622094

IUPAC2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C21H31N3O2S/c1-15(2)23-20(25)14-27-19-6-4-3-5-18(19)21(26)24-11-9-17(10-12-24)22-13-16-7-8-16/h3-6,15-17,22H,7-14H2,1-2H3,(H,23,25)
InChIKeyIVTIPMMETQEPMX-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.91
Rot. Bonds8

About 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide

2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 119622094) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
PubChem CID119622094
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C21H31N3O2S/c1-15(2)23-20(25)14-27-19-6-4-3-5-18(19)21(26)24-11-9-17(10-12-24)22-13-16-7-8-16/h3-6,15-17,22H,7-14H2,1-2H3,(H,23,25)
InChIKeyIVTIPMMETQEPMX-UHFFFAOYSA-N
XLogP2.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119355001
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460390
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-ethylphenyl)methanone
CID 115307122
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 120655618
(2-chlorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81297532
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone;hydrochloride
CID 119623263
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-propan-2-yl-2-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 7974875
N-(cyclohexylmethyl)-2-[2-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 55922509

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide (CID 119622094) is 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is IVTIPMMETQEPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-15(2)23-20(25)14-27-19-6-4-3-5-18(19)21(26)24-11-9-17(10-12-24)22-13-16-7-8-16/h3-6,15-17,22H,7-14H2,1-2H3,(H,23,25).
What are the key properties of 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide?
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 389.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 119622094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).