2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline

C19H26N4S — CID 138700698

IUPAC2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCCN(Cc4cccs4)CC3)n1)CCCC2
InChIInChI=1S/C19H26N4S/c1-15-20-18-8-3-2-7-17(18)19(21-15)23-10-5-9-22(11-12-23)14-16-6-4-13-24-16/h4,6,13H,2-3,5,7-12,14H2,1H3
InChIKeyCMPKQAXJLKRVGC-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.44
Rot. Bonds3

About 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline

2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline (PubChem CID 138700698) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline
PubChem CID138700698
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCCN(Cc4cccs4)CC3)n1)CCCC2
InChIInChI=1S/C19H26N4S/c1-15-20-18-8-3-2-7-17(18)19(21-15)23-10-5-9-22(11-12-23)14-16-6-4-13-24-16/h4,6,13H,2-3,5,7-12,14H2,1H3
InChIKeyCMPKQAXJLKRVGC-UHFFFAOYSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline (CID 138700698) is 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline is Cc1nc2c(c(N3CCCN(Cc4cccs4)CC3)n1)CCCC2.
What is the InChIKey of 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline?
The InChIKey is CMPKQAXJLKRVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S/c1-15-20-18-8-3-2-7-17(18)19(21-15)23-10-5-9-22(11-12-23)14-16-6-4-13-24-16/h4,6,13H,2-3,5,7-12,14H2,1H3.
What are the key properties of 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline?
2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline has a molecular weight of 342.51 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 138700698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).