2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide

C29H24ClN5O4S — CID 166043590

IUPAC2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide
SMILESO=C(Nc1cc(OC2CC2)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C29H24ClN5O4S/c30-22-13-17(4-7-21(22)27(36)34-25-15-20(8-11-32-25)39-19-5-6-19)16-35-24(14-18-3-1-2-10-31-18)28(37)33-23-9-12-40-26(23)29(35)38/h1-4,7-13,15,19,24H,5-6,14,16H2,(H,33,37)(H,32,34,36)
InChIKeyILMXNKXLPMBOOJ-UHFFFAOYSA-N
MW574.06 g/mol
LogP5.19
Rot. Bonds8

About 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide

2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide (PubChem CID 166043590) has the molecular formula C29H24ClN5O4S and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide
PubChem CID166043590
Molecular FormulaC29H24ClN5O4S
Molecular Weight574.06 g/mol
Exact Mass573.12
IUPAC Name2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide
SMILESO=C(Nc1cc(OC2CC2)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C29H24ClN5O4S/c30-22-13-17(4-7-21(22)27(36)34-25-15-20(8-11-32-25)39-19-5-6-19)16-35-24(14-18-3-1-2-10-31-18)28(37)33-23-9-12-40-26(23)29(35)38/h1-4,7-13,15,19,24H,5-6,14,16H2,(H,33,37)(H,32,34,36)
InChIKeyILMXNKXLPMBOOJ-UHFFFAOYSA-N
XLogP5.19
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 166043589
2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 166043568
2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 164916614
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
CID 166043563
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 166043566
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167535435
2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 166043614
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 167602973
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167564367
2-chloro-4-[[3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167642407
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167644368
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 167642408

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide (CID 166043590) is 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide is O=C(Nc1cc(OC2CC2)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?
The InChIKey is ILMXNKXLPMBOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O4S/c30-22-13-17(4-7-21(22)27(36)34-25-15-20(8-11-32-25)39-19-5-6-19)16-35-24(14-18-3-1-2-10-31-18)28(37)33-23-9-12-40-26(23)29(35)38/h1-4,7-13,15,19,24H,5-6,14,16H2,(H,33,37)(H,32,34,36).
What are the key properties of 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?
2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide has a molecular weight of 574.06 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide is sourced from PubChem (CID 166043590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).