N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide

C27H29N5O3S — CID 53232657

About N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide

N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 53232657) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide
• PubChem CID: 53232657
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC(O)CC3)s2)cc1C#N
• InChI: InChI=1S/C27H29N5O3S/c1-16(2)35-24-9-6-17(14-18(24)15-28)25-30-31-26(36-25)22-5-3-4-21-20(22)7-8-23(21)29-27(34)32-12-10-19(33)11-13-32/h3-6,9,14,16,19,23,33H,7-8,10-13H2,1-2H3,(H,29,34)/t23-/m0/s1
• InChIKey: YUFRLZLQOZWZSF-QHCPKHFHSA-N
• XLogP: 4.68
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide?

The IUPAC name of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide (CID 53232657) is N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide.

What is the SMILES notation for N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide?

The canonical SMILES for N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC(O)CC3)s2)cc1C#N.

What is the InChIKey of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide?

The InChIKey is YUFRLZLQOZWZSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-16(2)35-24-9-6-17(14-18(24)15-28)25-30-31-26(36-25)22-5-3-4-21-20(22)7-8-23(21)29-27(34)32-12-10-19(33)11-13-32/h3-6,9,14,16,19,23,33H,7-8,10-13H2,1-2H3,(H,29,34)/t23-/m0/s1.

What are the key properties of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide?

N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 53232657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).