(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide

C15H18ClN5O2S — CID 120790828

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1Cl
InChIInChI=1S/C15H18ClN5O2S/c1-21-8-18-20-15(21)24-13-5-2-9(6-11(13)16)19-14(22)12-4-3-10(7-17)23-12/h2,5-6,8,10,12H,3-4,7,17H2,1H3,(H,19,22)/t10-,12+/m1/s1
InChIKeyDEJXDOQVBGMKIT-PWSUYJOCSA-N
MW367.86 g/mol
LogP2.06
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide (PubChem CID 120790828) has the molecular formula C15H18ClN5O2S and a molecular weight of 367.86 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
PubChem CID120790828
Molecular FormulaC15H18ClN5O2S
Molecular Weight367.86 g/mol
Exact Mass367.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1Cl
InChIInChI=1S/C15H18ClN5O2S/c1-21-8-18-20-15(21)24-13-5-2-9(6-11(13)16)19-14(22)12-4-3-10(7-17)23-12/h2,5-6,8,10,12H,3-4,7,17H2,1H3,(H,19,22)/t10-,12+/m1/s1
InChIKeyDEJXDOQVBGMKIT-PWSUYJOCSA-N
XLogP2.06
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119310188
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]morpholine-2-carboxamide;hydrochloride
CID 119760659
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
CID 119310193
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 119760650
N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide
CID 71854968
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 120783138
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide
CID 119760632
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide (CID 120790828) is (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide?
The InChIKey is DEJXDOQVBGMKIT-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H18ClN5O2S/c1-21-8-18-20-15(21)24-13-5-2-9(6-11(13)16)19-14(22)12-4-3-10(7-17)23-12/h2,5-6,8,10,12H,3-4,7,17H2,1H3,(H,19,22)/t10-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide has a molecular weight of 367.86 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120790828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).