(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide

C17H22N4O3S — CID 120797130

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)O1
InChIInChI=1S/C17H22N4O3S/c18-10-12-2-4-14(24-12)16(22)19-11-1-3-13-15(9-11)25-17(20-13)21-5-7-23-8-6-21/h1,3,9,12,14H,2,4-8,10,18H2,(H,19,22)/t12-,14+/m1/s1
InChIKeyBJWXYFXLLRBLEZ-OCCSQVGLSA-N
MW362.46 g/mol
LogP1.58
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide (PubChem CID 120797130) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
PubChem CID120797130
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)O1
InChIInChI=1S/C17H22N4O3S/c18-10-12-2-4-14(24-12)16(22)19-11-1-3-13-15(9-11)25-17(20-13)21-5-7-23-8-6-21/h1,3,9,12,14H,2,4-8,10,18H2,(H,19,22)/t12-,14+/m1/s1
InChIKeyBJWXYFXLLRBLEZ-OCCSQVGLSA-N
XLogP1.58
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797486
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719254
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)morpholine-2-carboxamide;dihydrochloride
CID 119833487
3-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119833449
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 32622162
(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98291832
4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120783044

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide (CID 120797130) is (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
The InChIKey is BJWXYFXLLRBLEZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22N4O3S/c18-10-12-2-4-14(24-12)16(22)19-11-1-3-13-15(9-11)25-17(20-13)21-5-7-23-8-6-21/h1,3,9,12,14H,2,4-8,10,18H2,(H,19,22)/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 1.58, 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-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide is sourced from PubChem (CID 120797130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).