N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide

C18H21ClN2OS — CID 40773721

IUPACN-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
SMILESCC(C)(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cl)c3)sc2C1
InChIInChI=1S/C18H21ClN2OS/c1-18(2,3)12-7-8-14-15(10-12)23-17(20-14)21-16(22)11-5-4-6-13(19)9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21,22)/t12-/m0/s1
InChIKeyQRLORHYUMDVHRP-LBPRGKRZSA-N
MW348.90 g/mol
LogP5.20
Rot. Bonds2

About N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide

N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide (PubChem CID 40773721) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
PubChem CID40773721
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC NameN-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
SMILESCC(C)(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cl)c3)sc2C1
InChIInChI=1S/C18H21ClN2OS/c1-18(2,3)12-7-8-14-15(10-12)23-17(20-14)21-16(22)11-5-4-6-13(19)9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21,22)/t12-/m0/s1
InChIKeyQRLORHYUMDVHRP-LBPRGKRZSA-N
XLogP5.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.90
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 123442999
N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 29203576
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)acetamide
CID 17011175
N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 4692027
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
3-ethylsulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43981130
N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 1337096
N-[(6S)-6-tert-butyl-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
CID 29056919
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-(3-chloro-2-pyridinyl)-N-[6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 142681609
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide?
The IUPAC name of N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide (CID 40773721) is N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide?
The canonical SMILES for N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide is CC(C)(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cl)c3)sc2C1.
What is the InChIKey of N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide?
The InChIKey is QRLORHYUMDVHRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-18(2,3)12-7-8-14-15(10-12)23-17(20-14)21-16(22)11-5-4-6-13(19)9-11/h4-6,9,12H,7-8,10H2,1-3H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide?
N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide has a molecular weight of 348.90 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 40773721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).