2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole

C14H20ClN5S — CID 47542412

IUPAC2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCN(Cc3ncc(Cl)n3C)CC2)n1
InChIInChI=1S/C14H20ClN5S/c1-11-10-21-14(17-11)20-5-3-4-19(6-7-20)9-13-16-8-12(15)18(13)2/h8,10H,3-7,9H2,1-2H3
InChIKeyLVGACQQNQKJJTO-UHFFFAOYSA-N
MW325.87 g/mol
LogP2.55
Rot. Bonds3

About 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole

2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole (PubChem CID 47542412) has the molecular formula C14H20ClN5S and a molecular weight of 325.87 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
PubChem CID47542412
Molecular FormulaC14H20ClN5S
Molecular Weight325.87 g/mol
Exact Mass325.11
IUPAC Name2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCN(Cc3ncc(Cl)n3C)CC2)n1
InChIInChI=1S/C14H20ClN5S/c1-11-10-21-14(17-11)20-5-3-4-19(6-7-20)9-13-16-8-12(15)18(13)2/h8,10H,3-7,9H2,1-2H3
InChIKeyLVGACQQNQKJJTO-UHFFFAOYSA-N
XLogP2.55
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole (CID 47542412) is 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole is Cc1csc(N2CCCN(Cc3ncc(Cl)n3C)CC2)n1.
What is the InChIKey of 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is LVGACQQNQKJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5S/c1-11-10-21-14(17-11)20-5-3-4-19(6-7-20)9-13-16-8-12(15)18(13)2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 325.87 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 47542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).