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

C19H24N4O3S — CID 51152988

IUPACN-[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
SMILESCc1c(C(=O)NCCNC(=O)C2CC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C19H24N4O3S/c1-11-14-18(22-13-5-3-2-4-10-23(13)19(14)26)27-15(11)17(25)21-9-8-20-16(24)12-6-7-12/h12H,2-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyMHJYHIMJOFKOKY-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.75
Rot. Bonds5

About 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

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 (PubChem CID 51152988) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID51152988
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-[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
SMILESCc1c(C(=O)NCCNC(=O)C2CC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C19H24N4O3S/c1-11-14-18(22-13-5-3-2-4-10-23(13)19(14)26)27-15(11)17(25)21-9-8-20-16(24)12-6-7-12/h12H,2-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyMHJYHIMJOFKOKY-UHFFFAOYSA-N
XLogP1.75
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)NCCNC(=O)C2CC2)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 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?
The InChIKey is MHJYHIMJOFKOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-11-14-18(22-13-5-3-2-4-10-23(13)19(14)26)27-15(11)17(25)21-9-8-20-16(24)12-6-7-12/h12H,2-10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 388.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51152988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).