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

C17H21N3OS2 — CID 8577999

IUPACN-[(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
SMILESCc1nc(SCC(=O)N[C@@H](C)C2CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C17H21N3OS2/c1-9(11-6-7-11)18-14(21)8-22-16-15-12-4-3-5-13(12)23-17(15)20-10(2)19-16/h9,11H,3-8H2,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeyPHZZEMUGOQSHKO-VIFPVBQESA-N
MW347.51 g/mol
LogP3.50
Rot. Bonds5

About 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

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 (PubChem CID 8577999) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID8577999
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC NameN-[(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
SMILESCc1nc(SCC(=O)N[C@@H](C)C2CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C17H21N3OS2/c1-9(11-6-7-11)18-14(21)8-22-16-15-12-4-3-5-13(12)23-17(15)20-10(2)19-16/h9,11H,3-8H2,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeyPHZZEMUGOQSHKO-VIFPVBQESA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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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
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N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 6601322
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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
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
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CID 7888226
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-[(2R)-2-phenylpropyl]acetamide
CID 7906055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(SCC(=O)N[C@@H](C)C2CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 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?
The InChIKey is PHZZEMUGOQSHKO-VIFPVBQESA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-9(11-6-7-11)18-14(21)8-22-16-15-12-4-3-5-13(12)23-17(15)20-10(2)19-16/h9,11H,3-8H2,1-2H3,(H,18,21)/t9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 347.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8577999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).