N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

C19H23N5OS — CID 95996408

IUPACN-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCC[C@H](C)NC(=O)N1CCc2c(sc3nc(-c4ccc(C)cc4)nn23)C1
InChIInChI=1S/C19H23N5OS/c1-4-13(3)20-18(25)23-10-9-15-16(11-23)26-19-21-17(22-24(15)19)14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeySMZPRBHLGCQROL-ZDUSSCGKSA-N
MW369.49 g/mol
LogP3.63
Rot. Bonds3

About N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 95996408) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID95996408
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC NameN-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCC[C@H](C)NC(=O)N1CCc2c(sc3nc(-c4ccc(C)cc4)nn23)C1
InChIInChI=1S/C19H23N5OS/c1-4-13(3)20-18(25)23-10-9-15-16(11-23)26-19-21-17(22-24(15)19)14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeySMZPRBHLGCQROL-ZDUSSCGKSA-N
XLogP3.63
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 95996408) is N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is CC[C@H](C)NC(=O)N1CCc2c(sc3nc(-c4ccc(C)cc4)nn23)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is SMZPRBHLGCQROL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-4-13(3)20-18(25)23-10-9-15-16(11-23)26-19-21-17(22-24(15)19)14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,20,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is sourced from PubChem (CID 95996408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).