(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide

C18H27N3O3S — CID 40809505

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide
SMILESC[C@H](Nc1ccc(N2CCCCC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-14(18(22)20-16-9-12-25(23,24)13-16)19-15-5-7-17(8-6-15)21-10-3-2-4-11-21/h5-8,14,16,19H,2-4,9-13H2,1H3,(H,20,22)/t14-,16+/m0/s1
InChIKeyVVBQOUDKUGJYIZ-GOEBONIOSA-N
MW365.50 g/mol
LogP1.78
Rot. Bonds5

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide (PubChem CID 40809505) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide
PubChem CID40809505
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide
SMILESC[C@H](Nc1ccc(N2CCCCC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-14(18(22)20-16-9-12-25(23,24)13-16)19-15-5-7-17(8-6-15)21-10-3-2-4-11-21/h5-8,14,16,19H,2-4,9-13H2,1H3,(H,20,22)/t14-,16+/m0/s1
InChIKeyVVBQOUDKUGJYIZ-GOEBONIOSA-N
XLogP1.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

(2R)-2-(4-bromoanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9273781
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-iodoanilino)propanamide
CID 9431005
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108964695
1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
CID 55025310
(2S)-N-tert-butyl-2-(4-piperidin-1-ylanilino)propanamide
CID 40809509
(2R)-N-tert-butyl-2-(4-piperidin-1-ylanilino)propanamide
CID 40809510
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
N-ethyl-2-(4-piperidin-1-ylanilino)propanamide
CID 60673103
2-(4-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 134062601
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide (CID 40809505) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide is C[C@H](Nc1ccc(N2CCCCC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide?
The InChIKey is VVBQOUDKUGJYIZ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-14(18(22)20-16-9-12-25(23,24)13-16)19-15-5-7-17(8-6-15)21-10-3-2-4-11-21/h5-8,14,16,19H,2-4,9-13H2,1H3,(H,20,22)/t14-,16+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide has a molecular weight of 365.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide is sourced from PubChem (CID 40809505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).