N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide

C20H21N5O2S2 — CID 3387521

IUPACN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide
SMILESCc1noc(C)c1CSc1nc2ccc(NC(=O)CCn3ccnc3C)cc2s1
InChIInChI=1S/C20H21N5O2S2/c1-12-16(13(2)27-24-12)11-28-20-23-17-5-4-15(10-18(17)29-20)22-19(26)6-8-25-9-7-21-14(25)3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,22,26)
InChIKeyQHORVXUCUFSCGY-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.73
Rot. Bonds7

About N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide (PubChem CID 3387521) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide
PubChem CID3387521
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC NameN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide
SMILESCc1noc(C)c1CSc1nc2ccc(NC(=O)CCn3ccnc3C)cc2s1
InChIInChI=1S/C20H21N5O2S2/c1-12-16(13(2)27-24-12)11-28-20-23-17-5-4-15(10-18(17)29-20)22-19(26)6-8-25-9-7-21-14(25)3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,22,26)
InChIKeyQHORVXUCUFSCGY-UHFFFAOYSA-N
XLogP4.73
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3802426
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 5167713
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide
CID 3719187
prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3447466
N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3716912
2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
CID 3720935
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide
CID 3854779
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 30177856
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635
2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 23905543
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 5019372

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide?
The IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide (CID 3387521) is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide.
What is the SMILES notation for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide?
The canonical SMILES for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide is Cc1noc(C)c1CSc1nc2ccc(NC(=O)CCn3ccnc3C)cc2s1.
What is the InChIKey of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide?
The InChIKey is QHORVXUCUFSCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-12-16(13(2)27-24-12)11-28-20-23-17-5-4-15(10-18(17)29-20)22-19(26)6-8-25-9-7-21-14(25)3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,22,26).
What are the key properties of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide?
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide has a molecular weight of 427.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide is sourced from PubChem (CID 3387521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).