(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone

C14H16N4OS — CID 97404767

IUPAC(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone
SMILESCCc1ncnc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C14H16N4OS/c1-2-11-10-3-5-18(6-4-12(10)16-8-15-11)14(19)13-7-20-9-17-13/h7-9H,2-6H2,1H3
InChIKeyKWXZPPLVNFMHQU-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.74
Rot. Bonds2

About (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone

(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone (PubChem CID 97404767) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone
PubChem CID97404767
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone
SMILESCCc1ncnc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C14H16N4OS/c1-2-11-10-3-5-18(6-4-12(10)16-8-15-11)14(19)13-7-20-9-17-13/h7-9H,2-6H2,1H3
InChIKeyKWXZPPLVNFMHQU-UHFFFAOYSA-N
XLogP1.74
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone?
The IUPAC name of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone (CID 97404767) is (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone is CCc1ncnc2c1CCN(C(=O)c1cscn1)CC2.
What is the InChIKey of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone?
The InChIKey is KWXZPPLVNFMHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-11-10-3-5-18(6-4-12(10)16-8-15-11)14(19)13-7-20-9-17-13/h7-9H,2-6H2,1H3.
What are the key properties of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone?
(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone has a molecular weight of 288.38 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97404767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).