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

C17H22N4OS — CID 98777803

IUPAC2-methyl-4-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN([C@H]3CCOC3)Cc3cccnc32)cs1
InChIInChI=1S/C17H22N4OS/c1-13-19-15(12-23-13)10-21-7-6-20(16-4-8-22-11-16)9-14-3-2-5-18-17(14)21/h2-3,5,12,16H,4,6-11H2,1H3/t16-/m0/s1
InChIKeyORHPNZUMCUOZNV-INIZCTEOSA-N
MW330.46 g/mol
LogP2.46
Rot. Bonds3

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

2-methyl-4-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole (PubChem CID 98777803) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-methyl-4-[[4-[(3S)-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-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
PubChem CID98777803
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-methyl-4-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN([C@H]3CCOC3)Cc3cccnc32)cs1
InChIInChI=1S/C17H22N4OS/c1-13-19-15(12-23-13)10-21-7-6-20(16-4-8-22-11-16)9-14-3-2-5-18-17(14)21/h2-3,5,12,16H,4,6-11H2,1H3/t16-/m0/s1
InChIKeyORHPNZUMCUOZNV-INIZCTEOSA-N
XLogP2.46
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methyl-4-[[4-[[(3S)-oxolan-3-yl]methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 124521611
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dihydropyrido[2,3-d][1,3]oxazine
CID 141092080
2-ethoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97469046
(3-hydroxycyclobutyl)-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methanone
CID 131683444
4-(oxan-4-yl)-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469034
8-methyl-4-(oxolan-3-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 134074593
1-(cyclopropylmethyl)-8-methyl-4-[(3R)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 124521613
2-methyl-4-[[(7R)-5-[(3S)-oxolan-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxymethyl]-1,3-thiazole
CID 98777713
[1-methyl-5-(oxan-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 162792765
(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125014235
2-methyl-4-[[4-[1-(oxolan-3-yl)indol-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 126953191
4-[[4-(3-bromo-2-pyridinyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 166600976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[(3S)-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-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole (CID 98777803) is 2-methyl-4-[[4-[(3S)-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-[[4-[(3S)-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-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCN([C@H]3CCOC3)Cc3cccnc32)cs1.
What is the InChIKey of 2-methyl-4-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole?
The InChIKey is ORHPNZUMCUOZNV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-19-15(12-23-13)10-21-7-6-20(16-4-8-22-11-16)9-14-3-2-5-18-17(14)21/h2-3,5,12,16H,4,6-11H2,1H3/t16-/m0/s1.
What are the key properties of 2-methyl-4-[[4-[(3S)-oxolan-3-yl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-[(3S)-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 330.46 g/mol, XLogP of 2.46, 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-[(3S)-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 98777803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).