(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

C24H28N4O2S — CID 126467651

IUPAC(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H28N4O2S/c1-27(16-19-12-13-25-26-19)24(29)23-14-22(31-21-10-8-20(30-2)9-11-21)17-28(23)15-18-6-4-3-5-7-18/h3-13,22-23H,14-17H2,1-2H3,(H,25,26)/t22-,23+/m1/s1
InChIKeyZDAPVXKQEUZMLJ-PKTZIBPZSA-N
MW436.58 g/mol
LogP3.81
Rot. Bonds8

About (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 126467651) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID126467651
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H28N4O2S/c1-27(16-19-12-13-25-26-19)24(29)23-14-22(31-21-10-8-20(30-2)9-11-21)17-28(23)15-18-6-4-3-5-7-18/h3-13,22-23H,14-17H2,1-2H3,(H,25,26)/t22-,23+/m1/s1
InChIKeyZDAPVXKQEUZMLJ-PKTZIBPZSA-N
XLogP3.81
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 126467651) is (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZDAPVXKQEUZMLJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-27(16-19-12-13-25-26-19)24(29)23-14-22(31-21-10-8-20(30-2)9-11-21)17-28(23)15-18-6-4-3-5-7-18/h3-13,22-23H,14-17H2,1-2H3,(H,25,26)/t22-,23+/m1/s1.
What are the key properties of (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126467651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).