N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine

C17H21ClN2S — CID 61335817

IUPACN-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1cccc(Cl)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H21ClN2S/c1-11(2)19-16(12-6-5-7-13(18)10-12)17-20-14-8-3-4-9-15(14)21-17/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3
InChIKeyQNIPBWRKMQGYAY-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.76
Rot. Bonds4

About N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine

N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine (PubChem CID 61335817) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
PubChem CID61335817
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC NameN-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1cccc(Cl)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H21ClN2S/c1-11(2)19-16(12-6-5-7-13(18)10-12)17-20-14-8-3-4-9-15(14)21-17/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3
InChIKeyQNIPBWRKMQGYAY-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 61334255
N-[(3-bromophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]propan-2-amine
CID 61335434
N-[(5-methylthiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 61345201
(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 61331896
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 61331562
N-[(4-fluoro-3-methylphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 62122591
N-[(5-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]propan-1-amine
CID 114859199
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61331208
1-(3,5-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 106531764
N-[(3-ethylimidazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 66133506
N-[(3-chlorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
CID 61335065
N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
CID 65027030

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine (CID 61335817) is N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine is CC(C)NC(c1cccc(Cl)c1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The InChIKey is QNIPBWRKMQGYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-11(2)19-16(12-6-5-7-13(18)10-12)17-20-14-8-3-4-9-15(14)21-17/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine has a molecular weight of 320.89 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 61335817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).