(2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide

C15H19N3OS2 — CID 99817572

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide
SMILESCC(C)[C@H]1CN(C(=O)Nc2nc3ccccc3s2)CCS1
InChIInChI=1S/C15H19N3OS2/c1-10(2)13-9-18(7-8-20-13)15(19)17-14-16-11-5-3-4-6-12(11)21-14/h3-6,10,13H,7-9H2,1-2H3,(H,16,17,19)/t13-/m1/s1
InChIKeyVUQDBNDVYSCIDG-CYBMUJFWSA-N
MW321.47 g/mol
LogP3.90
Rot. Bonds2

About (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide (PubChem CID 99817572) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide
PubChem CID99817572
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide
SMILESCC(C)[C@H]1CN(C(=O)Nc2nc3ccccc3s2)CCS1
InChIInChI=1S/C15H19N3OS2/c1-10(2)13-9-18(7-8-20-13)15(19)17-14-16-11-5-3-4-6-12(11)21-14/h3-6,10,13H,7-9H2,1-2H3,(H,16,17,19)/t13-/m1/s1
InChIKeyVUQDBNDVYSCIDG-CYBMUJFWSA-N
XLogP3.90
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 46699373
(2S)-N-(5-phenyl-1,3-thiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide
CID 100629837
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(1,3-benzothiazol-2-yl)-4-pyrrol-1-ylpiperidine-1-carboxamide
CID 75418516
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 94820943
N-(1,3-benzothiazol-2-yl)-4-(4-hydroxybenzoyl)piperidine-1-carboxamide
CID 51324893
N-(1,3-benzothiazol-2-yl)-2-(2-methylmorpholin-4-yl)propanamide
CID 60507938
N-(1,3-benzothiazol-2-yl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 119047498
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395725
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53371206
N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid
CID 172824956

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide (CID 99817572) is (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide is CC(C)[C@H]1CN(C(=O)Nc2nc3ccccc3s2)CCS1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide?
The InChIKey is VUQDBNDVYSCIDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-10(2)13-9-18(7-8-20-13)15(19)17-14-16-11-5-3-4-6-12(11)21-14/h3-6,10,13H,7-9H2,1-2H3,(H,16,17,19)/t13-/m1/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-2-propan-2-ylthiomorpholine-4-carboxamide is sourced from PubChem (CID 99817572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).