N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide

C18H21N3O2S — CID 9469242

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(C)C)c1C(=O)N(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C18H21N3O2S/c1-10(2)16-15(11(3)20-23-16)18(22)21(5)12(4)17-19-13-8-6-7-9-14(13)24-17/h6-10,12H,1-5H3/t12-/m0/s1
InChIKeyNFAXXDGHTXYGJF-LBPRGKRZSA-N
MW343.45 g/mol
LogP4.55
Rot. Bonds4

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 9469242) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID9469242
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(C)C)c1C(=O)N(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C18H21N3O2S/c1-10(2)16-15(11(3)20-23-16)18(22)21(5)12(4)17-19-13-8-6-7-9-14(13)24-17/h6-10,12H,1-5H3/t12-/m0/s1
InChIKeyNFAXXDGHTXYGJF-LBPRGKRZSA-N
XLogP4.55
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 112807167
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468928
(2R)-2-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468931
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 9469535
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide (CID 9469242) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1noc(C(C)C)c1C(=O)N(C)[C@@H](C)c1nc2ccccc2s1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is NFAXXDGHTXYGJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-10(2)16-15(11(3)20-23-16)18(22)21(5)12(4)17-19-13-8-6-7-9-14(13)24-17/h6-10,12H,1-5H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-5-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 9469242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).