N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide

C19H23N5O2S — CID 70868980

IUPACN-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nn1c(C2CC2)nc2c(sc3nccc(N(C)C)c32)c1=O
InChIInChI=1S/C19H23N5O2S/c1-5-10(2)17(25)22-24-16(11-6-7-11)21-14-13-12(23(3)4)8-9-20-18(13)27-15(14)19(24)26/h8-11H,5-7H2,1-4H3,(H,22,25)
InChIKeyVMYHLPZGFBEUBW-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.07
Rot. Bonds5

About N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide

N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide (PubChem CID 70868980) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide
PubChem CID70868980
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nn1c(C2CC2)nc2c(sc3nccc(N(C)C)c32)c1=O
InChIInChI=1S/C19H23N5O2S/c1-5-10(2)17(25)22-24-16(11-6-7-11)21-14-13-12(23(3)4)8-9-20-18(13)27-15(14)19(24)26/h8-11H,5-7H2,1-4H3,(H,22,25)
InChIKeyVMYHLPZGFBEUBW-UHFFFAOYSA-N
XLogP3.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide?
The IUPAC name of N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide (CID 70868980) is N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide.
What is the SMILES notation for N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide?
The canonical SMILES for N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide is CCC(C)C(=O)Nn1c(C2CC2)nc2c(sc3nccc(N(C)C)c32)c1=O.
What is the InChIKey of N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide?
The InChIKey is VMYHLPZGFBEUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-5-10(2)17(25)22-24-16(11-6-7-11)21-14-13-12(23(3)4)8-9-20-18(13)27-15(14)19(24)26/h8-11H,5-7H2,1-4H3,(H,22,25).
What are the key properties of N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide?
N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide has a molecular weight of 385.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide is sourced from PubChem (CID 70868980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).