2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide

C16H21N3O2S — CID 129336298

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)Cc1c(C)noc1C
InChIInChI=1S/C16H21N3O2S/c1-9-13(10(2)21-19-9)7-15(20)17-8-12-5-4-6-14-16(12)18-11(3)22-14/h12H,4-8H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyQLHUGWOBWDSKNH-LBPRGKRZSA-N
MW319.43 g/mol
LogP2.84
Rot. Bonds4

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide (PubChem CID 129336298) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide
PubChem CID129336298
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)Cc1c(C)noc1C
InChIInChI=1S/C16H21N3O2S/c1-9-13(10(2)21-19-9)7-15(20)17-8-12-5-4-6-14-16(12)18-11(3)22-14/h12H,4-8H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyQLHUGWOBWDSKNH-LBPRGKRZSA-N
XLogP2.84
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,3,5-trimethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 128967867
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335126
(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide
CID 129329847
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335768
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335769
6-ethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 166206052
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-hydroxycyclohexyl)methyl]acetamide
CID 64929090
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084624
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 129001174
1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335887
methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 166224289
N-(2-cyclopropyl-2-hydroxyethyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 63294569

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide (CID 129336298) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide is Cc1nc2c(s1)CCC[C@H]2CNC(=O)Cc1c(C)noc1C.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide?
The InChIKey is QLHUGWOBWDSKNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9-13(10(2)21-19-9)7-15(20)17-8-12-5-4-6-14-16(12)18-11(3)22-14/h12H,4-8H2,1-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide is sourced from PubChem (CID 129336298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).