3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide

C18H25N5O2S — CID 155597094

IUPAC3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)CC1CO
InChIInChI=1S/C18H25N5O2S/c1-12-8-23(9-15(12)10-24)17(25)20-16-6-4-5-14(7-16)13(2)26-18-21-19-11-22(18)3/h4-7,11-13,15,24H,8-10H2,1-3H3,(H,20,25)/t12?,13-,15?/m0/s1
InChIKeyVPGULBZROONYEY-OWYJLGKBSA-N
MW375.50 g/mol
LogP2.76
Rot. Bonds5

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

3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 155597094) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID155597094
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)CC1CO
InChIInChI=1S/C18H25N5O2S/c1-12-8-23(9-15(12)10-24)17(25)20-16-6-4-5-14(7-16)13(2)26-18-21-19-11-22(18)3/h4-7,11-13,15,24H,8-10H2,1-3H3,(H,20,25)/t12?,13-,15?/m0/s1
InChIKeyVPGULBZROONYEY-OWYJLGKBSA-N
XLogP2.76
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide (CID 155597094) is 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide is CC1CN(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)CC1CO.
What is the InChIKey of 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is VPGULBZROONYEY-OWYJLGKBSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-12-8-23(9-15(12)10-24)17(25)20-16-6-4-5-14(7-16)13(2)26-18-21-19-11-22(18)3/h4-7,11-13,15,24H,8-10H2,1-3H3,(H,20,25)/t12?,13-,15?/m0/s1.
What are the key properties of 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155597094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).