(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide

C19H29N3O3S — CID 72883740

IUPAC(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cccs2)CN1C1CCOCC1
InChIInChI=1S/C19H29N3O3S/c1-3-21(4-2)19(24)16-12-14(20-18(23)17-6-5-11-26-17)13-22(16)15-7-9-25-10-8-15/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyLSRAWAZQCLKRDU-HOCLYGCPSA-N
MW379.53 g/mol
LogP1.97
Rot. Bonds6

About (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide

(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide (PubChem CID 72883740) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
PubChem CID72883740
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cccs2)CN1C1CCOCC1
InChIInChI=1S/C19H29N3O3S/c1-3-21(4-2)19(24)16-12-14(20-18(23)17-6-5-11-26-17)13-22(16)15-7-9-25-10-8-15/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyLSRAWAZQCLKRDU-HOCLYGCPSA-N
XLogP1.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 156605980
(2S,4R)-N,N-diethyl-4-(furan-2-carbonylamino)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 72840620
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-2-carboxamide
CID 72874926
3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 72907418
N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72844470
(2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 72886263
N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 72937755
(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72887166
N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 72870987
N-(1-ethylsulfonylpiperidin-4-yl)thiophene-2-carboxamide
CID 47150062
methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 42419922
(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid
CID 11882355

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide (CID 72883740) is (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cccs2)CN1C1CCOCC1.
What is the InChIKey of (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
The InChIKey is LSRAWAZQCLKRDU-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-21(4-2)19(24)16-12-14(20-18(23)17-6-5-11-26-17)13-22(16)15-7-9-25-10-8-15/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72883740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).