N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C19H23N5O2S2 — CID 29447570

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCCCCc1nnc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)s1
InChIInChI=1S/C19H23N5O2S2/c1-3-4-9-13-22-23-19(27-13)21-16(25)15-11(2)14-17(28-15)20-12-8-6-5-7-10-24(12)18(14)26/h3-10H2,1-2H3,(H,21,23,25)
InChIKeyVPRGHXWLUNMPCF-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.94
Rot. Bonds5

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 29447570) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID29447570
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCCCCc1nnc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)s1
InChIInChI=1S/C19H23N5O2S2/c1-3-4-9-13-22-23-19(27-13)21-16(25)15-11(2)14-17(28-15)20-12-8-6-5-7-10-24(12)18(14)26/h3-10H2,1-2H3,(H,21,23,25)
InChIKeyVPRGHXWLUNMPCF-UHFFFAOYSA-N
XLogP3.94
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520568
4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
N-cyclopropyl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520658
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119504817
N-[2-(cyclopropanecarbonylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 51152988
N-(2-amino-2-ethylbutyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119639868
N-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 27055140
N-[2-(ethylamino)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 119504816
4-methyl-2-oxo-N-[1-oxo-1-(propylamino)propan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 51198386
N-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55382577
N-[(2S)-1-aminopropan-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 120507114
2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
CID 119237671

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 29447570) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is CCCCc1nnc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is VPRGHXWLUNMPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-3-4-9-13-22-23-19(27-13)21-16(25)15-11(2)14-17(28-15)20-12-8-6-5-7-10-24(12)18(14)26/h3-10H2,1-2H3,(H,21,23,25).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 29447570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).