2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C24H24ClN5O3S — CID 25405964

IUPAC2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCn1ccnc1[C@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1
InChIInChI=1S/C24H24ClN5O3S/c1-29-13-11-26-23(29)22(16-8-4-2-5-9-16)27-24(31)17-14-20-19(15-18(17)25)30-12-7-3-6-10-21(30)28-34(20,32)33/h2,4-5,8-9,11,13-15,22H,3,6-7,10,12H2,1H3,(H,27,31)/t22-/m1/s1
InChIKeyBQUFNQUUYWEUMA-JOCHJYFZSA-N
MW498.01 g/mol
LogP4.07
Rot. Bonds4

About 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 25405964) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID25405964
Molecular FormulaC24H24ClN5O3S
Molecular Weight498.01 g/mol
Exact Mass497.13
IUPAC Name2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCn1ccnc1[C@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1
InChIInChI=1S/C24H24ClN5O3S/c1-29-13-11-26-23(29)22(16-8-4-2-5-9-16)27-24(31)17-14-20-19(15-18(17)25)30-12-7-3-6-10-21(30)28-34(20,32)33/h2,4-5,8-9,11,13-15,22H,3,6-7,10,12H2,1H3,(H,27,31)/t22-/m1/s1
InChIKeyBQUFNQUUYWEUMA-JOCHJYFZSA-N
XLogP4.07
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Related Compounds

2-chloro-N-[1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 42905872
2-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 25468462
2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 4857462
2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 25475792
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25411663
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-piperidin-1-ylacetamide
CID 17490913
3,5-dichloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 40809427
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 125160043
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686
2-chloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]-5-[methyl(phenyl)sulfamoyl]benzamide
CID 42921397
3,6-dichloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]pyridine-2-carboxamide
CID 42924153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 25405964) is 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is Cn1ccnc1[C@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is BQUFNQUUYWEUMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c1-29-13-11-26-23(29)22(16-8-4-2-5-9-16)27-24(31)17-14-20-19(15-18(17)25)30-12-7-3-6-10-21(30)28-34(20,32)33/h2,4-5,8-9,11,13-15,22H,3,6-7,10,12H2,1H3,(H,27,31)/t22-/m1/s1.
What are the key properties of 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 498.01 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 25405964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).