acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene

C31H53N5O3S — CID 177150751

About acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene

acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene (PubChem CID 177150751) has the molecular formula C31H53N5O3S and a molecular weight of 575.86 g/mol. Its IUPAC name is acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene.

Molecular Properties

• Compound Name: acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene
• PubChem CID: 177150751
• Molecular Formula: C31H53N5O3S
• Molecular Weight: 575.86 g/mol
• Exact Mass: 575.39
• IUPAC Name: acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene
• SMILES: C#C.C=CC.CC.CC.CC(C)NC=O.COC1CCC(c2cc(Nc3ccc4c(c3)C(C)(C)NS4=O)n[nH]2)C1
• InChI: InChI=1S/C18H24N4O2S.C4H9NO.C3H6.2C2H6.C2H2/c1-18(2)14-9-12(5-7-16(14)25(23)22-18)19-17-10-15(20-21-17)11-4-6-13(8-11)24-3;1-4(2)5-3-6;1-3-2;3*1-2/h5,7,9-11,13,22H,4,6,8H2,1-3H3,(H2,19,20,21);3-4H,1-2H3,(H,5,6);3H,1H2,2H3;2*1-2H3;1-2H
• InChIKey: BSCPAFGYSDWCHS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene?

The IUPAC name of acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene (CID 177150751) is acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene.

What is the SMILES notation for acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene?

The canonical SMILES for acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene is C#C.C=CC.CC.CC.CC(C)NC=O.COC1CCC(c2cc(Nc3ccc4c(c3)C(C)(C)NS4=O)n[nH]2)C1.

What is the InChIKey of acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene?

The InChIKey is BSCPAFGYSDWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.C4H9NO.C3H6.2C2H6.C2H2/c1-18(2)14-9-12(5-7-16(14)25(23)22-18)19-17-10-15(20-21-17)11-4-6-13(8-11)24-3;1-4(2)5-3-6;1-3-2;3*1-2/h5,7,9-11,13,22H,4,6,8H2,1-3H3,(H2,19,20,21);3-4H,1-2H3,(H,5,6);3H,1H2,2H3;2*1-2H3;1-2H.

What are the key properties of acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene?

acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene has a molecular weight of 575.86 g/mol, XLogP of 6.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene is sourced from PubChem (CID 177150751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).