N-[3-[4-(cyclopropylmethyl)piperazin-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

C27H33N5O2S — CID 47071597

About N-[3-[4-(cyclopropylmethyl)piperazin-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

N-[3-[4-(cyclopropylmethyl)piperazin-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 (PubChem CID 47071597) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethyl)piperazin-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.

Molecular Properties

• Compound Name: N-[3-[4-(cyclopropylmethyl)piperazin-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
• PubChem CID: 47071597
• Molecular Formula: C27H33N5O2S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.24
• IUPAC Name: N-[3-[4-(cyclopropylmethyl)piperazin-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
• SMILES: Cc1c(C(=O)Nc2cccc(N3CCN(CC4CC4)CC3)c2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C27H33N5O2S/c1-18-23-26(29-22-8-3-2-4-11-32(22)27(23)34)35-24(18)25(33)28-20-6-5-7-21(16-20)31-14-12-30(13-15-31)17-19-9-10-19/h5-7,16,19H,2-4,8-15,17H2,1H3,(H,28,33)
• InChIKey: GSKBJPGMPLCVAR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethyl)piperazin-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?

The IUPAC name of N-[3-[4-(cyclopropylmethyl)piperazin-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 47071597) is N-[3-[4-(cyclopropylmethyl)piperazin-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.

What is the SMILES notation for N-[3-[4-(cyclopropylmethyl)piperazin-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?

The canonical SMILES for N-[3-[4-(cyclopropylmethyl)piperazin-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 is Cc1c(C(=O)Nc2cccc(N3CCN(CC4CC4)CC3)c2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N-[3-[4-(cyclopropylmethyl)piperazin-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?

The InChIKey is GSKBJPGMPLCVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-18-23-26(29-22-8-3-2-4-11-32(22)27(23)34)35-24(18)25(33)28-20-6-5-7-21(16-20)31-14-12-30(13-15-31)17-19-9-10-19/h5-7,16,19H,2-4,8-15,17H2,1H3,(H,28,33).

What are the key properties of N-[3-[4-(cyclopropylmethyl)piperazin-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?

N-[3-[4-(cyclopropylmethyl)piperazin-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 has a molecular weight of 491.66 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(cyclopropylmethyl)piperazin-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 is sourced from PubChem (CID 47071597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).