(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

C18H22N4O2S — CID 131683444

IUPAC(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
SMILESCc1nc(CN2CCN(C(=O)C3CC(O)C3)Cc3cccnc32)cs1
InChIInChI=1S/C18H22N4O2S/c1-12-20-15(11-25-12)10-21-5-6-22(18(24)14-7-16(23)8-14)9-13-3-2-4-19-17(13)21/h2-4,11,14,16,23H,5-10H2,1H3
InChIKeyPHIAKKHPEHDWHL-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.97
Rot. Bonds3

About (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

(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 (PubChem CID 131683444) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131683444
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(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
SMILESCc1nc(CN2CCN(C(=O)C3CC(O)C3)Cc3cccnc32)cs1
InChIInChI=1S/C18H22N4O2S/c1-12-20-15(11-25-12)10-21-5-6-22(18(24)14-7-16(23)8-14)9-13-3-2-4-19-17(13)21/h2-4,11,14,16,23H,5-10H2,1H3
InChIKeyPHIAKKHPEHDWHL-UHFFFAOYSA-N
XLogP1.97
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
cyclopropyl-[1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methanone
CID 97469065
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
[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(oxan-4-yl)methanone
CID 97383629
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 60963485
4-[[4-(3-bromo-2-pyridinyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 166600976
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4R)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900920
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4S)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900921
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 20754535

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CN2CCN(C(=O)C3CC(O)C3)Cc3cccnc32)cs1.
What is the InChIKey of (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?
The InChIKey is PHIAKKHPEHDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12-20-15(11-25-12)10-21-5-6-22(18(24)14-7-16(23)8-14)9-13-3-2-4-19-17(13)21/h2-4,11,14,16,23H,5-10H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 358.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131683444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).