2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole

C17H18N4S2 — CID 97404828

IUPAC2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
SMILESCc1nc(CN2CCc3ncnc(-c4ccsc4)c3CC2)cs1
InChIInChI=1S/C17H18N4S2/c1-12-20-14(10-23-12)8-21-5-2-15-16(3-6-21)18-11-19-17(15)13-4-7-22-9-13/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeyZGWPBYIZHYPEIP-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.57
Rot. Bonds3

About 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole

2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole (PubChem CID 97404828) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
PubChem CID97404828
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
SMILESCc1nc(CN2CCc3ncnc(-c4ccsc4)c3CC2)cs1
InChIInChI=1S/C17H18N4S2/c1-12-20-14(10-23-12)8-21-5-2-15-16(3-6-21)18-11-19-17(15)13-4-7-22-9-13/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeyZGWPBYIZHYPEIP-UHFFFAOYSA-N
XLogP3.57
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole (CID 97404828) is 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole is Cc1nc(CN2CCc3ncnc(-c4ccsc4)c3CC2)cs1.
What is the InChIKey of 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
The InChIKey is ZGWPBYIZHYPEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2/c1-12-20-14(10-23-12)8-21-5-2-15-16(3-6-21)18-11-19-17(15)13-4-7-22-9-13/h4,7,9-11H,2-3,5-6,8H2,1H3.
What are the key properties of 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole?
2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole has a molecular weight of 342.49 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 97404828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).