N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine

C14H13ClN4S — CID 104879109

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
SMILESClc1cnc(CNCc2ccc(-c3ccn[nH]3)cc2)s1
InChIInChI=1S/C14H13ClN4S/c15-13-8-17-14(20-13)9-16-7-10-1-3-11(4-2-10)12-5-6-18-19-12/h1-6,8,16H,7,9H2,(H,18,19)
InChIKeyKDLAIIPQKWPUOE-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.48
Rot. Bonds5

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine (PubChem CID 104879109) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
PubChem CID104879109
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
SMILESClc1cnc(CNCc2ccc(-c3ccn[nH]3)cc2)s1
InChIInChI=1S/C14H13ClN4S/c15-13-8-17-14(20-13)9-16-7-10-1-3-11(4-2-10)12-5-6-18-19-12/h1-6,8,16H,7,9H2,(H,18,19)
InChIKeyKDLAIIPQKWPUOE-UHFFFAOYSA-N
XLogP3.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine (CID 104879109) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine is Clc1cnc(CNCc2ccc(-c3ccn[nH]3)cc2)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine?
The InChIKey is KDLAIIPQKWPUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c15-13-8-17-14(20-13)9-16-7-10-1-3-11(4-2-10)12-5-6-18-19-12/h1-6,8,16H,7,9H2,(H,18,19).
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine has a molecular weight of 304.81 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine is sourced from PubChem (CID 104879109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).