2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole

C18H24N4OS — CID 118745690

IUPAC2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc2c(n1)N(Cc1csc(C)n1)CCN(C1CCOC1)C2
InChIInChI=1S/C18H24N4OS/c1-13-3-4-15-9-21(17-5-8-23-11-17)6-7-22(18(15)19-13)10-16-12-24-14(2)20-16/h3-4,12,17H,5-11H2,1-2H3
InChIKeyMUGFMBXNOPNVCQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.77
Rot. Bonds3

About 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole

2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole (PubChem CID 118745690) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
PubChem CID118745690
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc2c(n1)N(Cc1csc(C)n1)CCN(C1CCOC1)C2
InChIInChI=1S/C18H24N4OS/c1-13-3-4-15-9-21(17-5-8-23-11-17)6-7-22(18(15)19-13)10-16-12-24-14(2)20-16/h3-4,12,17H,5-11H2,1-2H3
InChIKeyMUGFMBXNOPNVCQ-UHFFFAOYSA-N
XLogP2.77
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole (CID 118745690) is 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole is Cc1ccc2c(n1)N(Cc1csc(C)n1)CCN(C1CCOC1)C2.
What is the InChIKey of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole?
The InChIKey is MUGFMBXNOPNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-3-4-15-9-21(17-5-8-23-11-17)6-7-22(18(15)19-13)10-16-12-24-14(2)20-16/h3-4,12,17H,5-11H2,1-2H3.
What are the key properties of 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole has a molecular weight of 344.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 118745690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).