3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide

C20H26N6O3S — CID 155597056

IUPAC3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)N2CC(C(=O)N3CCC(O)C3)C2)c1
InChIInChI=1S/C20H26N6O3S/c1-13(30-20-23-21-12-24(20)2)14-4-3-5-16(8-14)22-19(29)26-9-15(10-26)18(28)25-7-6-17(27)11-25/h3-5,8,12-13,15,17,27H,6-7,9-11H2,1-2H3,(H,22,29)/t13-,17?/m0/s1
InChIKeyRVTRYBKIAUNVJQ-CWQZNGJJSA-N
MW430.53 g/mol
LogP1.73
Rot. Bonds5

About 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide

3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide (PubChem CID 155597056) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide
PubChem CID155597056
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)N2CC(C(=O)N3CCC(O)C3)C2)c1
InChIInChI=1S/C20H26N6O3S/c1-13(30-20-23-21-12-24(20)2)14-4-3-5-16(8-14)22-19(29)26-9-15(10-26)18(28)25-7-6-17(27)11-25/h3-5,8,12-13,15,17,27H,6-7,9-11H2,1-2H3,(H,22,29)/t13-,17?/m0/s1
InChIKeyRVTRYBKIAUNVJQ-CWQZNGJJSA-N
XLogP1.73
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide?
The IUPAC name of 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide (CID 155597056) is 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)N2CC(C(=O)N3CCC(O)C3)C2)c1.
What is the InChIKey of 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide?
The InChIKey is RVTRYBKIAUNVJQ-CWQZNGJJSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-13(30-20-23-21-12-24(20)2)14-4-3-5-16(8-14)22-19(29)26-9-15(10-26)18(28)25-7-6-17(27)11-25/h3-5,8,12-13,15,17,27H,6-7,9-11H2,1-2H3,(H,22,29)/t13-,17?/m0/s1.
What are the key properties of 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide?
3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypyrrolidine-1-carbonyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 155597056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).