N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide

C16H20N6O3S — CID 72881124

IUPACN-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3n[nH]nc3c2)CN1C(=O)CSC
InChIInChI=1S/C16H20N6O3S/c1-17-16(25)13-6-10(7-22(13)14(23)8-26-2)18-15(24)9-3-4-11-12(5-9)20-21-19-11/h3-5,10,13H,6-8H2,1-2H3,(H,17,25)(H,18,24)(H,19,20,21)/t10-,13+/m1/s1
InChIKeyGKSJKRDRNCIADW-MFKMUULPSA-N
MW376.44 g/mol
LogP-0.23
Rot. Bonds5

About N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide

N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 72881124) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide
PubChem CID72881124
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC NameN-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3n[nH]nc3c2)CN1C(=O)CSC
InChIInChI=1S/C16H20N6O3S/c1-17-16(25)13-6-10(7-22(13)14(23)8-26-2)18-15(24)9-3-4-11-12(5-9)20-21-19-11/h3-5,10,13H,6-8H2,1-2H3,(H,17,25)(H,18,24)(H,19,20,21)/t10-,13+/m1/s1
InChIKeyGKSJKRDRNCIADW-MFKMUULPSA-N
XLogP-0.23
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide (CID 72881124) is N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3n[nH]nc3c2)CN1C(=O)CSC.
What is the InChIKey of N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is GKSJKRDRNCIADW-MFKMUULPSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-17-16(25)13-6-10(7-22(13)14(23)8-26-2)18-15(24)9-3-4-11-12(5-9)20-21-19-11/h3-5,10,13H,6-8H2,1-2H3,(H,17,25)(H,18,24)(H,19,20,21)/t10-,13+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide?
N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 376.44 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(methylcarbamoyl)-1-(2-methylsulfanylacetyl)pyrrolidin-3-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 72881124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).