N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

C22H22N6O2S3 — CID 55519976

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILESCn1cnnc1Sc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C22H22N6O2S3/c1-28-12-23-27-22(28)32-14-7-5-13(6-8-14)24-18(29)9-10-31-11-17-25-20(30)19-15-3-2-4-16(15)33-21(19)26-17/h5-8,12H,2-4,9-11H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyKDBDNNQHCOTOKZ-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.01
Rot. Bonds8

About N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (PubChem CID 55519976) has the molecular formula C22H22N6O2S3 and a molecular weight of 498.66 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
PubChem CID55519976
Molecular FormulaC22H22N6O2S3
Molecular Weight498.66 g/mol
Exact Mass498.10
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILESCn1cnnc1Sc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C22H22N6O2S3/c1-28-12-23-27-22(28)32-14-7-5-13(6-8-14)24-18(29)9-10-31-11-17-25-20(30)19-15-3-2-4-16(15)33-21(19)26-17/h5-8,12H,2-4,9-11H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyKDBDNNQHCOTOKZ-UHFFFAOYSA-N
XLogP4.01
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide with MolForge

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Related Compounds

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CID 26719724
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
N-(2-methyl-1,3-benzoxazol-5-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 34729484
N-(4-amino-3,5-dichlorophenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55362883
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 55963046
N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55681274
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55331971
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55334076
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 60517953
N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 37345534
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
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N-(2-fluoro-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (CID 55519976) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is Cn1cnnc1Sc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
The InChIKey is KDBDNNQHCOTOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S3/c1-28-12-23-27-22(28)32-14-7-5-13(6-8-14)24-18(29)9-10-31-11-17-25-20(30)19-15-3-2-4-16(15)33-21(19)26-17/h5-8,12H,2-4,9-11H2,1H3,(H,24,29)(H,25,26,30).
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide has a molecular weight of 498.66 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 55519976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).