4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C14H14ClN3OS — CID 126824346

IUPAC4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1Cc1ncc(Cl)s1
InChIInChI=1S/C14H14ClN3OS/c1-9-14(19)17-11-5-3-2-4-10(11)7-18(9)8-13-16-6-12(15)20-13/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyNTFMOCZGPNQYEX-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.14
Rot. Bonds2

About 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 126824346) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID126824346
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1Cc1ncc(Cl)s1
InChIInChI=1S/C14H14ClN3OS/c1-9-14(19)17-11-5-3-2-4-10(11)7-18(9)8-13-16-6-12(15)20-13/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyNTFMOCZGPNQYEX-UHFFFAOYSA-N
XLogP3.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 126824346) is 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1C(=O)Nc2ccccc2CN1Cc1ncc(Cl)s1.
What is the InChIKey of 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is NTFMOCZGPNQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-9-14(19)17-11-5-3-2-4-10(11)7-18(9)8-13-16-6-12(15)20-13/h2-6,9H,7-8H2,1H3,(H,17,19).
What are the key properties of 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 307.81 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 126824346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).