N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

C19H18ClN3O2S — CID 24647446

IUPACN-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H18ClN3O2S/c1-10-5-6-11(20)9-13(10)21-16(24)8-7-15-22-18(25)17-12-3-2-4-14(12)26-19(17)23-15/h5-6,9H,2-4,7-8H2,1H3,(H,21,24)(H,22,23,25)
InChIKeySYYGVNBQCVUEHF-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.01
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (PubChem CID 24647446) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
PubChem CID24647446
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H18ClN3O2S/c1-10-5-6-11(20)9-13(10)21-16(24)8-7-15-22-18(25)17-12-3-2-4-14(12)26-19(17)23-15/h5-6,9H,2-4,7-8H2,1H3,(H,21,24)(H,22,23,25)
InChIKeySYYGVNBQCVUEHF-UHFFFAOYSA-N
XLogP4.01
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(3-chloro-4-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901313
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166184963
N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166214876
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 166193797
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
N-(2-fluoro-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26645412
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24594628

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (CID 24647446) is N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is Cc1ccc(Cl)cc1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The InChIKey is SYYGVNBQCVUEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-10-5-6-11(20)9-13(10)21-16(24)8-7-15-22-18(25)17-12-3-2-4-14(12)26-19(17)23-15/h5-6,9H,2-4,7-8H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide has a molecular weight of 387.89 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is sourced from PubChem (CID 24647446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).