(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride

C14H23Cl2N3O2S — CID 120801109

IUPAC(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCc1cnc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C2CC2)s1.Cl.Cl
InChIInChI=1S/C14H21N3O2S.2ClH/c1-8-7-16-14(20-8)12(9-2-3-9)17-13(18)11-5-4-10(6-15)19-11;;/h7,9-12H,2-6,15H2,1H3,(H,17,18);2*1H/t10-,11+,12?;;/m1../s1
InChIKeyWPDMEJXTDMVAKF-RENXAZSNSA-N
MW368.33 g/mol
LogP2.37
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120801109) has the molecular formula C14H23Cl2N3O2S and a molecular weight of 368.33 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120801109
Molecular FormulaC14H23Cl2N3O2S
Molecular Weight368.33 g/mol
Exact Mass367.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCc1cnc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C2CC2)s1.Cl.Cl
InChIInChI=1S/C14H21N3O2S.2ClH/c1-8-7-16-14(20-8)12(9-2-3-9)17-13(18)11-5-4-10(6-15)19-11;;/h7,9-12H,2-6,15H2,1H3,(H,17,18);2*1H/t10-,11+,12?;;/m1../s1
InChIKeyWPDMEJXTDMVAKF-RENXAZSNSA-N
XLogP2.37
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(2-methylphenyl)methyl]oxolane-2-carboxamide
CID 120793016
1-cyclopropyl-3-[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 96566132
(2S,5R)-5-(aminomethyl)-N-(dicyclopropylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120785367
(2S,5R)-5-(aminomethyl)-N-(1-cyclopentylethyl)oxolane-2-carboxamide;hydrochloride
CID 120792979
1-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 111508037
cis-(1S,2R)-N-[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 98768916
cis-(1R,2S)-N-[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 95981978
1-[(1R)-1-cyclopropylethyl]-3-[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 95967933
(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide
CID 120788978
oxan-4-yl N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 119040587
(2S,5R)-5-(aminomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120783473
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride (CID 120801109) is (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride is Cc1cnc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C2CC2)s1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is WPDMEJXTDMVAKF-RENXAZSNSA-N. The full InChI is InChI=1S/C14H21N3O2S.2ClH/c1-8-7-16-14(20-8)12(9-2-3-9)17-13(18)11-5-4-10(6-15)19-11;;/h7,9-12H,2-6,15H2,1H3,(H,17,18);2*1H/t10-,11+,12?;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 368.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120801109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).