N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide

C26H22ClN3O3S — CID 139662254

IUPACN-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide
SMILESCc1nc2c(s1)CCN(C(=O)c1ccc(NC(=O)Cc3occc3C)cc1Cl)c1ccccc1-2
InChIInChI=1S/C26H22ClN3O3S/c1-15-10-12-33-22(15)14-24(31)29-17-7-8-18(20(27)13-17)26(32)30-11-9-23-25(28-16(2)34-23)19-5-3-4-6-21(19)30/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,29,31)
InChIKeyREXDTPBROZDMPE-UHFFFAOYSA-N
MW492.00 g/mol
LogP6.06
Rot. Bonds4

About N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide

N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide (PubChem CID 139662254) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide
PubChem CID139662254
Molecular FormulaC26H22ClN3O3S
Molecular Weight492.00 g/mol
Exact Mass491.11
IUPAC NameN-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide
SMILESCc1nc2c(s1)CCN(C(=O)c1ccc(NC(=O)Cc3occc3C)cc1Cl)c1ccccc1-2
InChIInChI=1S/C26H22ClN3O3S/c1-15-10-12-33-22(15)14-24(31)29-17-7-8-18(20(27)13-17)26(32)30-11-9-23-25(28-16(2)34-23)19-5-3-4-6-21(19)30/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,29,31)
InChIKeyREXDTPBROZDMPE-UHFFFAOYSA-N
XLogP6.06
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone
CID 163704512
4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 11613786
N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
CID 18940518
N-[3-chloro-4-(2-methyl-5,6-dihydropyrimido[5,4-d][1]benzazepine-7-carbonyl)phenyl]-3-fluoro-5-methylbenzamide
CID 21469009
2,4-dichloro-N-[4-(4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)-3-methoxyphenyl]benzamide
CID 18924889
N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide
CID 18917361
2-(2-chlorophenyl)-N-[4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)phenyl]acetamide
CID 67625377
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046
2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide
CID 57232381
N-(3-chloro-4-methylphenyl)-2-(4-methyl-1,3-oxazol-5-yl)acetamide
CID 110679911

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide?
The IUPAC name of N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide (CID 139662254) is N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide is Cc1nc2c(s1)CCN(C(=O)c1ccc(NC(=O)Cc3occc3C)cc1Cl)c1ccccc1-2.
What is the InChIKey of N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide?
The InChIKey is REXDTPBROZDMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c1-15-10-12-33-22(15)14-24(31)29-17-7-8-18(20(27)13-17)26(32)30-11-9-23-25(28-16(2)34-23)19-5-3-4-6-21(19)30/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,29,31).
What are the key properties of N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide?
N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide has a molecular weight of 492.00 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide is sourced from PubChem (CID 139662254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).