4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide

C20H28N4OS — CID 68824313

IUPAC4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C20H28N4OS/c1-14(2)21-20(25)24-10-6-15(7-11-24)19-22-17-8-12-23(16-4-3-5-16)13-9-18(17)26-19/h3-5,14-15H,6-13H2,1-2H3,(H,21,25)
InChIKeyPNRODENAXCBINJ-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.29
Rot. Bonds3

About 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide

4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 68824313) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID68824313
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C20H28N4OS/c1-14(2)21-20(25)24-10-6-15(7-11-24)19-22-17-8-12-23(16-4-3-5-16)13-9-18(17)26-19/h3-5,14-15H,6-13H2,1-2H3,(H,21,25)
InChIKeyPNRODENAXCBINJ-UHFFFAOYSA-N
XLogP3.29
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide (CID 68824313) is 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1.
What is the InChIKey of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is PNRODENAXCBINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14(2)21-20(25)24-10-6-15(7-11-24)19-22-17-8-12-23(16-4-3-5-16)13-9-18(17)26-19/h3-5,14-15H,6-13H2,1-2H3,(H,21,25).
What are the key properties of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide?
4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 68824313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).