2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile

C20H20N4S2 — CID 54459994

IUPAC2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
SMILESN#CC=C1c2cscc2N=C(N2CCN(CC3CC3)CC2)c2cscc21
InChIInChI=1S/C20H20N4S2/c21-4-3-15-16-10-25-12-18(16)20(22-19-13-26-11-17(15)19)24-7-5-23(6-8-24)9-14-1-2-14/h3,10-14H,1-2,5-9H2
InChIKeyXAYMSPSBYXPGQT-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.18
Rot. Bonds2

About 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile

2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile (PubChem CID 54459994) has the molecular formula C20H20N4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
PubChem CID54459994
Molecular FormulaC20H20N4S2
Molecular Weight380.54 g/mol
Exact Mass380.11
IUPAC Name2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
SMILESN#CC=C1c2cscc2N=C(N2CCN(CC3CC3)CC2)c2cscc21
InChIInChI=1S/C20H20N4S2/c21-4-3-15-16-10-25-12-18(16)20(22-19-13-26-11-17(15)19)24-7-5-23(6-8-24)9-14-1-2-14/h3,10-14H,1-2,5-9H2
InChIKeyXAYMSPSBYXPGQT-UHFFFAOYSA-N
XLogP4.18
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
The IUPAC name of 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile (CID 54459994) is 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile.
What is the SMILES notation for 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
The canonical SMILES for 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile is N#CC=C1c2cscc2N=C(N2CCN(CC3CC3)CC2)c2cscc21.
What is the InChIKey of 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
The InChIKey is XAYMSPSBYXPGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S2/c21-4-3-15-16-10-25-12-18(16)20(22-19-13-26-11-17(15)19)24-7-5-23(6-8-24)9-14-1-2-14/h3,10-14H,1-2,5-9H2.
What are the key properties of 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile?
2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile has a molecular weight of 380.54 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(cyclopropylmethyl)piperazin-1-yl]-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile is sourced from PubChem (CID 54459994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).