N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine

C25H31ClN4S — CID 158376988

IUPACN-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCCCNC1CCC(Cc2cc(-c3csc(NCc4ccccc4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H31ClN4S/c1-2-12-27-20-10-8-18(9-11-20)13-21-14-22(23(26)16-28-21)24-17-31-25(30-24)29-15-19-6-4-3-5-7-19/h3-7,14,16-18,20,27H,2,8-13,15H2,1H3,(H,29,30)
InChIKeyPEJHJRBCFLMEBH-UHFFFAOYSA-N
MW455.07 g/mol
LogP6.57
Rot. Bonds9

About N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine

N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 158376988) has the molecular formula C25H31ClN4S and a molecular weight of 455.07 g/mol. Its IUPAC name is N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine
PubChem CID158376988
Molecular FormulaC25H31ClN4S
Molecular Weight455.07 g/mol
Exact Mass454.20
IUPAC NameN-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine
SMILESCCCNC1CCC(Cc2cc(-c3csc(NCc4ccccc4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H31ClN4S/c1-2-12-27-20-10-8-18(9-11-20)13-21-14-22(23(26)16-28-21)24-17-31-25(30-24)29-15-19-6-4-3-5-7-19/h3-7,14,16-18,20,27H,2,8-13,15H2,1H3,(H,29,30)
InChIKeyPEJHJRBCFLMEBH-UHFFFAOYSA-N
XLogP6.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.07
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine (CID 158376988) is N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine is CCCNC1CCC(Cc2cc(-c3csc(NCc4ccccc4)n3)c(Cl)cn2)CC1.
What is the InChIKey of N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is PEJHJRBCFLMEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4S/c1-2-12-27-20-10-8-18(9-11-20)13-21-14-22(23(26)16-28-21)24-17-31-25(30-24)29-15-19-6-4-3-5-7-19/h3-7,14,16-18,20,27H,2,8-13,15H2,1H3,(H,29,30).
What are the key properties of N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine?
N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 455.07 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-chloro-2-[[4-(propylamino)cyclohexyl]methyl]-4-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 158376988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).