N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide

C17H20ClN3OS — CID 138003501

IUPACN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@H]1CCc2nc(N)sc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3OS/c1-17(2,10-3-5-11(18)6-4-10)15(22)20-12-7-8-13-14(9-12)23-16(19)21-13/h3-6,12H,7-9H2,1-2H3,(H2,19,21)(H,20,22)/t12-/m0/s1
InChIKeyDZVPKZXLVSELDR-LBPRGKRZSA-N
MW349.89 g/mol
LogP3.33
Rot. Bonds3

About N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide

N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide (PubChem CID 138003501) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide
PubChem CID138003501
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@H]1CCc2nc(N)sc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3OS/c1-17(2,10-3-5-11(18)6-4-10)15(22)20-12-7-8-13-14(9-12)23-16(19)21-13/h3-6,12H,7-9H2,1-2H3,(H2,19,21)(H,20,22)/t12-/m0/s1
InChIKeyDZVPKZXLVSELDR-LBPRGKRZSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide?
The IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide (CID 138003501) is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide.
What is the SMILES notation for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide?
The canonical SMILES for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide is CC(C)(C(=O)N[C@H]1CCc2nc(N)sc2C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide?
The InChIKey is DZVPKZXLVSELDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-17(2,10-3-5-11(18)6-4-10)15(22)20-12-7-8-13-14(9-12)23-16(19)21-13/h3-6,12H,7-9H2,1-2H3,(H2,19,21)(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide?
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide has a molecular weight of 349.89 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(4-chlorophenyl)-2-methylpropanamide is sourced from PubChem (CID 138003501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).