(3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine

C18H22ClN5S — CID 95215053

IUPAC(3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
SMILESCc1nn(C)c(Cl)c1CN[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H22ClN5S/c1-12-14(17(19)23(2)22-12)10-20-13-6-5-9-24(11-13)18-21-15-7-3-4-8-16(15)25-18/h3-4,7-8,13,20H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyARIUEYVWMCFGAN-ZDUSSCGKSA-N
MW375.93 g/mol
LogP3.75
Rot. Bonds4

About (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine

(3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine (PubChem CID 95215053) has the molecular formula C18H22ClN5S and a molecular weight of 375.93 g/mol. Its IUPAC name is (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
PubChem CID95215053
Molecular FormulaC18H22ClN5S
Molecular Weight375.93 g/mol
Exact Mass375.13
IUPAC Name(3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
SMILESCc1nn(C)c(Cl)c1CN[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H22ClN5S/c1-12-14(17(19)23(2)22-12)10-20-13-6-5-9-24(11-13)18-21-15-7-3-4-8-16(15)25-18/h3-4,7-8,13,20H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyARIUEYVWMCFGAN-ZDUSSCGKSA-N
XLogP3.75
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine?
The IUPAC name of (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine (CID 95215053) is (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine is Cc1nn(C)c(Cl)c1CN[C@H]1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine?
The InChIKey is ARIUEYVWMCFGAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN5S/c1-12-14(17(19)23(2)22-12)10-20-13-6-5-9-24(11-13)18-21-15-7-3-4-8-16(15)25-18/h3-4,7-8,13,20H,5-6,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine?
(3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine has a molecular weight of 375.93 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 95215053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).