N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C19H17Cl2N3OS — CID 42742151

IUPACN-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCCn2cccc2C1c1ccsc1
InChIInChI=1S/C19H17Cl2N3OS/c20-14-4-5-16(15(21)11-14)22-19(25)24-9-2-8-23-7-1-3-17(23)18(24)13-6-10-26-12-13/h1,3-7,10-12,18H,2,8-9H2,(H,22,25)
InChIKeyYPAQBPUODKNOKU-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.88
Rot. Bonds2

About N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 42742151) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID42742151
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC NameN-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCCn2cccc2C1c1ccsc1
InChIInChI=1S/C19H17Cl2N3OS/c20-14-4-5-16(15(21)11-14)22-19(25)24-9-2-8-23-7-1-3-17(23)18(24)13-6-10-26-12-13/h1,3-7,10-12,18H,2,8-9H2,(H,22,25)
InChIKeyYPAQBPUODKNOKU-UHFFFAOYSA-N
XLogP5.88
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 3917581
N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742144
ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate
CID 42742149
1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741062
(1S)-1-(2,4-dichlorophenyl)-N-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589635
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 4568072
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543
N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741057
(1R)-N-(5-chloro-2-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711934
1-(2,4-dichlorophenyl)-N-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994483
1-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810849
(1R)-1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589583

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 42742151) is N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)N1CCCn2cccc2C1c1ccsc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is YPAQBPUODKNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c20-14-4-5-16(15(21)11-14)22-19(25)24-9-2-8-23-7-1-3-17(23)18(24)13-6-10-26-12-13/h1,3-7,10-12,18H,2,8-9H2,(H,22,25).
What are the key properties of N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 406.34 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42742151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).