N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide

C18H24N4O2S2 — CID 7888021

IUPACN-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NC(=O)NCCC(C)C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H24N4O2S2/c1-10(2)7-8-19-18(24)22-14(23)9-25-16-15-12-5-4-6-13(12)26-17(15)21-11(3)20-16/h10H,4-9H2,1-3H3,(H2,19,22,23,24)
InChIKeyXGJWPFKZGHCIIP-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.45
Rot. Bonds6

About N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide

N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide (PubChem CID 7888021) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
PubChem CID7888021
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC NameN-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NC(=O)NCCC(C)C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H24N4O2S2/c1-10(2)7-8-19-18(24)22-14(23)9-25-16-15-12-5-4-6-13(12)26-17(15)21-11(3)20-16/h10H,4-9H2,1-3H3,(H2,19,22,23,24)
InChIKeyXGJWPFKZGHCIIP-UHFFFAOYSA-N
XLogP3.45
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
N-[(1S)-1-cyclopropylethyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 8577999
N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2696433
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8577894
N-(3-methylbutyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809962
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 7888226
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7906055
N-[2,6-di(propan-2-yl)phenyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4037440
N-(2,4-dimethylphenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383561
N-(2-chlorophenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383602

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide (CID 7888021) is N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)NC(=O)NCCC(C)C)c2c3c(sc2n1)CCC3.
What is the InChIKey of N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
The InChIKey is XGJWPFKZGHCIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-10(2)7-8-19-18(24)22-14(23)9-25-16-15-12-5-4-6-13(12)26-17(15)21-11(3)20-16/h10H,4-9H2,1-3H3,(H2,19,22,23,24).
What are the key properties of N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide has a molecular weight of 392.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide is sourced from PubChem (CID 7888021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).