(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H23ClN6OS — CID 40797211

IUPAC(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H23ClN6OS/c1-15(20(29)24-18-10-9-16(22)13-23-18)30-21-26-25-19(14-27-11-5-6-12-27)28(21)17-7-3-2-4-8-17/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,23,24,29)/t15-/m1/s1
InChIKeyKXVQIXMEHXGYMQ-OAHLLOKOSA-N
MW442.98 g/mol
LogP4.03
Rot. Bonds7

About (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40797211) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40797211
Molecular FormulaC21H23ClN6OS
Molecular Weight442.98 g/mol
Exact Mass442.13
IUPAC Name(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H23ClN6OS/c1-15(20(29)24-18-10-9-16(22)13-23-18)30-21-26-25-19(14-27-11-5-6-12-27)28(21)17-7-3-2-4-8-17/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,23,24,29)/t15-/m1/s1
InChIKeyKXVQIXMEHXGYMQ-OAHLLOKOSA-N
XLogP4.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 17426961
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179965
(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 40798231
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050
N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33491556
N-(5-chloro-2-pyridinyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4883116
N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777437
(2R)-N-[(4-methoxyphenyl)methyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799659
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 33162108
N-(5-chloro-2-pyridinyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78285132
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 17017769

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40797211) is (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KXVQIXMEHXGYMQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-15(20(29)24-18-10-9-16(22)13-23-18)30-21-26-25-19(14-27-11-5-6-12-27)28(21)17-7-3-2-4-8-17/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,23,24,29)/t15-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 442.98 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40797211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).