N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

C18H16ClN5O2S — CID 15988302

IUPACN-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3Cl)nnc12
InChIInChI=1S/C18H16ClN5O2S/c1-23-17(26)16-13(8-9-27-16)24-14(21-22-18(23)24)6-7-15(25)20-10-11-4-2-3-5-12(11)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,25)
InChIKeyOZWJIKBTFBCLJF-UHFFFAOYSA-N
MW401.88 g/mol
LogP2.55
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (PubChem CID 15988302) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
PubChem CID15988302
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3Cl)nnc12
InChIInChI=1S/C18H16ClN5O2S/c1-23-17(26)16-13(8-9-27-16)24-14(21-22-18(23)24)6-7-15(25)20-10-11-4-2-3-5-12(11)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,25)
InChIKeyOZWJIKBTFBCLJF-UHFFFAOYSA-N
XLogP2.55
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{2-[4-allyl-5-({2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2212582
N-[(4-fluorophenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 6618816
N-(3,5-dimethylphenyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)propanamide
CID 15988280
N-(3-fluoro-4-methylphenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988297
N-(2,4-difluorophenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988299
N~1~-(4-fluorobenzyl)-4-[4-(3-methoxypropyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
CID 16019689
4-(4-sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 16019772
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16034663
N-(1-Benzyl-4-piperidinyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)butanamide
CID 20904573
1-[4-(4-Sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]piperidine-4-carboxamide
CID 20904678
N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 20904710
N~1~-(4-Methylbenzyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)propanamide
CID 15988329

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (CID 15988302) is N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3Cl)nnc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The InChIKey is OZWJIKBTFBCLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-23-17(26)16-13(8-9-27-16)24-14(21-22-18(23)24)6-7-15(25)20-10-11-4-2-3-5-12(11)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide has a molecular weight of 401.88 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is sourced from PubChem (CID 15988302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).