N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine

C19H22N4S — CID 142338394

IUPACN-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine
SMILESc1cncc(NCc2ccc3nc(NC4CCCCC4)sc3c2)c1
InChIInChI=1S/C19H22N4S/c1-2-5-15(6-3-1)22-19-23-17-9-8-14(11-18(17)24-19)12-21-16-7-4-10-20-13-16/h4,7-11,13,15,21H,1-3,5-6,12H2,(H,22,23)
InChIKeyVHPGEYWBRUFZHZ-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.05
Rot. Bonds5

About N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine

N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine (PubChem CID 142338394) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine
PubChem CID142338394
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC NameN-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine
SMILESc1cncc(NCc2ccc3nc(NC4CCCCC4)sc3c2)c1
InChIInChI=1S/C19H22N4S/c1-2-5-15(6-3-1)22-19-23-17-9-8-14(11-18(17)24-19)12-21-16-7-4-10-20-13-16/h4,7-11,13,15,21H,1-3,5-6,12H2,(H,22,23)
InChIKeyVHPGEYWBRUFZHZ-UHFFFAOYSA-N
XLogP5.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine (CID 142338394) is N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine is c1cncc(NCc2ccc3nc(NC4CCCCC4)sc3c2)c1.
What is the InChIKey of N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is VHPGEYWBRUFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-2-5-15(6-3-1)22-19-23-17-9-8-14(11-18(17)24-19)12-21-16-7-4-10-20-13-16/h4,7-11,13,15,21H,1-3,5-6,12H2,(H,22,23).
What are the key properties of N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine?
N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 338.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[(pyridin-3-ylamino)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 142338394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).