(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide

C18H29N3OS — CID 45223108

IUPAC(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1C(C)C
InChIInChI=1S/C18H29N3OS/c1-5-19-18(22)17-10-15(12-21(17)13(2)3)20-11-14-6-8-16(23-4)9-7-14/h6-9,13,15,17,20H,5,10-12H2,1-4H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyFTGQZJLNGGGFPE-RDJZCZTQSA-N
MW335.52 g/mol
LogP2.49
Rot. Bonds7

About (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 45223108) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID45223108
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1C(C)C
InChIInChI=1S/C18H29N3OS/c1-5-19-18(22)17-10-15(12-21(17)13(2)3)20-11-14-6-8-16(23-4)9-7-14/h6-9,13,15,17,20H,5,10-12H2,1-4H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyFTGQZJLNGGGFPE-RDJZCZTQSA-N
XLogP2.49
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45251677
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorophenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45213868
(2S,4R)-4-[(3-methylphenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 29152058
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 28954775
(2S,4R)-4-[(9-ethylcarbazol-3-yl)methylamino]-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45251340
2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one
CID 43434835
(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212492
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45236019
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide
CID 75519218
(2S,4R)-4-(naphthalen-1-ylmethylamino)-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 28822745

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide (CID 45223108) is (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1C(C)C.
What is the InChIKey of (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is FTGQZJLNGGGFPE-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-5-19-18(22)17-10-15(12-21(17)13(2)3)20-11-14-6-8-16(23-4)9-7-14/h6-9,13,15,17,20H,5,10-12H2,1-4H3,(H,19,22)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 335.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45223108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).