N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide

C34H30N4O2S — CID 11800957

IUPACN-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide
SMILESNCCCc1nc2c(s1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/C34H30N4O2S/c35-21-8-15-31-37-32-28-13-6-7-14-29(28)38(22-20-30(32)41-31)34(40)24-16-18-25(19-17-24)36-33(39)27-12-5-4-11-26(27)23-9-2-1-3-10-23/h1-7,9-14,16-19H,8,15,20-22,35H2,(H,36,39)
InChIKeyNLRMQPOEOUGXAP-UHFFFAOYSA-N
MW558.71 g/mol
LogP6.82
Rot. Bonds7

About N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 11800957) has the molecular formula C34H30N4O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID11800957
Molecular FormulaC34H30N4O2S
Molecular Weight558.71 g/mol
Exact Mass558.21
IUPAC NameN-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide
SMILESNCCCc1nc2c(s1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/C34H30N4O2S/c35-21-8-15-31-37-32-28-13-6-7-14-29(28)38(22-20-30(32)41-31)34(40)24-16-18-25(19-17-24)36-33(39)27-12-5-4-11-26(27)23-9-2-1-3-10-23/h1-7,9-14,16-19H,8,15,20-22,35H2,(H,36,39)
InChIKeyNLRMQPOEOUGXAP-UHFFFAOYSA-N
XLogP6.82
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
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CID 10189136
N-[4-[1-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)ethenyl]phenyl]-2-phenylbenzamide
CID 58821270
N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 67752566
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CID 22405102
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N-[3-fluoro-4-(2-pyridin-2-yl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 10483319
N-[4-[1'-[2-(dimethylamino)acetyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 24964977
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N-[4-[(5Z)-4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 10554715
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide (CID 11800957) is N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide is NCCCc1nc2c(s1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2.
What is the InChIKey of N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is NLRMQPOEOUGXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2S/c35-21-8-15-31-37-32-28-13-6-7-14-29(28)38(22-20-30(32)41-31)34(40)24-16-18-25(19-17-24)36-33(39)27-12-5-4-11-26(27)23-9-2-1-3-10-23/h1-7,9-14,16-19H,8,15,20-22,35H2,(H,36,39).
What are the key properties of N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide?
N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 558.71 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11800957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).