(2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide

C16H18BrN3O2S — CID 120785174

IUPAC(2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)O1
InChIInChI=1S/C16H18BrN3O2S/c17-11-3-1-10(2-4-11)7-13-9-19-16(23-13)20-15(21)14-6-5-12(8-18)22-14/h1-4,9,12,14H,5-8,18H2,(H,19,20,21)/t12-,14+/m1/s1
InChIKeySYLRBFLSYWAERJ-OCCSQVGLSA-N
MW396.31 g/mol
LogP2.94
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide (PubChem CID 120785174) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
PubChem CID120785174
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)O1
InChIInChI=1S/C16H18BrN3O2S/c17-11-3-1-10(2-4-11)7-13-9-19-16(23-13)20-15(21)14-6-5-12(8-18)22-14/h1-4,9,12,14H,5-8,18H2,(H,19,20,21)/t12-,14+/m1/s1
InChIKeySYLRBFLSYWAERJ-OCCSQVGLSA-N
XLogP2.94
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-5-(aminomethyl)-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120785464
cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 167944765
3-amino-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119698879
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]morpholine-2-carboxamide;hydrochloride
CID 119698887
(2S,5R)-5-(aminomethyl)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120788684
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 18164840
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2R)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 675301
(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate
CID 82824763
(2S,5R)-5-(aminomethyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 120788522
2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 17015927
(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide
CID 120788978

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide (CID 120785174) is (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The InChIKey is SYLRBFLSYWAERJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c17-11-3-1-10(2-4-11)7-13-9-19-16(23-13)20-15(21)14-6-5-12(8-18)22-14/h1-4,9,12,14H,5-8,18H2,(H,19,20,21)/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide has a molecular weight of 396.31 g/mol, XLogP of 2.94, 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-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 120785174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).