N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine

C21H21ClN4S — CID 164928666

IUPACN-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)Cc3ccccc3)nc12
InChIInChI=1S/C21H21ClN4S/c1-16-12-18(22)13-19-20(16)24-21(27-19)26(14-17-6-3-2-4-7-17)10-5-9-25-11-8-23-15-25/h2-4,6-8,11-13,15H,5,9-10,14H2,1H3
InChIKeyPDPXVLJRCONMLN-UHFFFAOYSA-N
MW396.95 g/mol
LogP5.55
Rot. Bonds7

About N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine

N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 164928666) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine
PubChem CID164928666
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC NameN-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)Cc3ccccc3)nc12
InChIInChI=1S/C21H21ClN4S/c1-16-12-18(22)13-19-20(16)24-21(27-19)26(14-17-6-3-2-4-7-17)10-5-9-25-11-8-23-15-25/h2-4,6-8,11-13,15H,5,9-10,14H2,1H3
InChIKeyPDPXVLJRCONMLN-UHFFFAOYSA-N
XLogP5.55
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine (CID 164928666) is N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine is Cc1cc(Cl)cc2sc(N(CCCn3ccnc3)Cc3ccccc3)nc12.
What is the InChIKey of N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine?
The InChIKey is PDPXVLJRCONMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4S/c1-16-12-18(22)13-19-20(16)24-21(27-19)26(14-17-6-3-2-4-7-17)10-5-9-25-11-8-23-15-25/h2-4,6-8,11-13,15H,5,9-10,14H2,1H3.
What are the key properties of N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine?
N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 396.95 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164928666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).