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

C16H17N3O4S — CID 120783938

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)O1
InChIInChI=1S/C16H17N3O4S/c17-6-10-2-4-13(23-10)15(20)19-16-18-11(7-24-16)9-1-3-12-14(5-9)22-8-21-12/h1,3,5,7,10,13H,2,4,6,8,17H2,(H,18,19,20)/t10-,13+/m1/s1
InChIKeyBPEVHGVYEWXBNS-MFKMUULPSA-N
MW347.40 g/mol
LogP1.98
Rot. Bonds4

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

(2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide (PubChem CID 120783938) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
PubChem CID120783938
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)O1
InChIInChI=1S/C16H17N3O4S/c17-6-10-2-4-13(23-10)15(20)19-16-18-11(7-24-16)9-1-3-12-14(5-9)22-8-21-12/h1,3,5,7,10,13H,2,4,6,8,17H2,(H,18,19,20)/t10-,13+/m1/s1
InChIKeyBPEVHGVYEWXBNS-MFKMUULPSA-N
XLogP1.98
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783305
(2S,5R)-5-(aminomethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783279
(2S,5R)-5-(aminomethyl)-N-(4-phenyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 120782636
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 41364782
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 51189301
4-amino-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119268544
(2S,5R)-5-(aminomethyl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783531
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 39072128
4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 120918759
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide (CID 120783938) is (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The InChIKey is BPEVHGVYEWXBNS-MFKMUULPSA-N. The full InChI is InChI=1S/C16H17N3O4S/c17-6-10-2-4-13(23-10)15(20)19-16-18-11(7-24-16)9-1-3-12-14(5-9)22-8-21-12/h1,3,5,7,10,13H,2,4,6,8,17H2,(H,18,19,20)/t10-,13+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 1.98, 4 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-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 120783938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).