(2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C19H29N3O3S — CID 72886263

IUPAC(2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(CC)s2)CN1C1CCOCC1
InChIInChI=1S/C19H29N3O3S/c1-3-15-5-6-17(26-15)19(24)21-13-11-16(18(23)20-4-2)22(12-13)14-7-9-25-10-8-14/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1
InChIKeyNWQMRXKYGSVZIS-BBRMVZONSA-N
MW379.53 g/mol
LogP1.80
Rot. Bonds6

About (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 72886263) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID72886263
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(CC)s2)CN1C1CCOCC1
InChIInChI=1S/C19H29N3O3S/c1-3-15-5-6-17(26-15)19(24)21-13-11-16(18(23)20-4-2)22(12-13)14-7-9-25-10-8-14/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1
InChIKeyNWQMRXKYGSVZIS-BBRMVZONSA-N
XLogP1.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 72886263) is (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(CC)s2)CN1C1CCOCC1.
What is the InChIKey of (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is NWQMRXKYGSVZIS-BBRMVZONSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-15-5-6-17(26-15)19(24)21-13-11-16(18(23)20-4-2)22(12-13)14-7-9-25-10-8-14/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-4-[(5-ethylthiophene-2-carbonyl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72886263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).