N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine

C24H31ClN4S — CID 145149587

IUPACN-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(-c2csc(-c3ccnc(CC(C)C)c3)n2)c(Cl)c1
InChIInChI=1S/C24H31ClN4S/c1-5-29(6-2)12-11-27-19-7-8-21(22(25)15-19)23-16-30-24(28-23)18-9-10-26-20(14-18)13-17(3)4/h7-10,14-17,27H,5-6,11-13H2,1-4H3
InChIKeyVZYBJMAEAVYLTM-UHFFFAOYSA-N
MW443.06 g/mol
LogP6.48
Rot. Bonds10

About N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine

N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 145149587) has the molecular formula C24H31ClN4S and a molecular weight of 443.06 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine
PubChem CID145149587
Molecular FormulaC24H31ClN4S
Molecular Weight443.06 g/mol
Exact Mass442.20
IUPAC NameN-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(-c2csc(-c3ccnc(CC(C)C)c3)n2)c(Cl)c1
InChIInChI=1S/C24H31ClN4S/c1-5-29(6-2)12-11-27-19-7-8-21(22(25)15-19)23-16-30-24(28-23)18-9-10-26-20(14-18)13-17(3)4/h7-10,14-17,27H,5-6,11-13H2,1-4H3
InChIKeyVZYBJMAEAVYLTM-UHFFFAOYSA-N
XLogP6.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.06
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine (CID 145149587) is N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1ccc(-c2csc(-c3ccnc(CC(C)C)c3)n2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is VZYBJMAEAVYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4S/c1-5-29(6-2)12-11-27-19-7-8-21(22(25)15-19)23-16-30-24(28-23)18-9-10-26-20(14-18)13-17(3)4/h7-10,14-17,27H,5-6,11-13H2,1-4H3.
What are the key properties of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine?
N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 443.06 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 145149587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).