4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one

C22H25N3O3S — CID 28955841

IUPAC4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one
SMILESO=C1CN([C@@H]2c3ccccc3C3(CCN(C(=O)c4cccs4)CC3)[C@H]2O)CCN1
InChIInChI=1S/C22H25N3O3S/c26-18-14-25(12-9-23-18)19-15-4-1-2-5-16(15)22(20(19)27)7-10-24(11-8-22)21(28)17-6-3-13-29-17/h1-6,13,19-20,27H,7-12,14H2,(H,23,26)/t19-,20+/m1/s1
InChIKeyCNWZZHGKUUIZAN-UXHICEINSA-N
MW411.53 g/mol
LogP1.77
Rot. Bonds2

About 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one

4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one (PubChem CID 28955841) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one
PubChem CID28955841
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one
SMILESO=C1CN([C@@H]2c3ccccc3C3(CCN(C(=O)c4cccs4)CC3)[C@H]2O)CCN1
InChIInChI=1S/C22H25N3O3S/c26-18-14-25(12-9-23-18)19-15-4-1-2-5-16(15)22(20(19)27)7-10-24(11-8-22)21(28)17-6-3-13-29-17/h1-6,13,19-20,27H,7-12,14H2,(H,23,26)/t19-,20+/m1/s1
InChIKeyCNWZZHGKUUIZAN-UXHICEINSA-N
XLogP1.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R)-2-hydroxy-1-imidazol-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone
CID 45251461
[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 30881837
[4-(9H-fluoren-9-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2746394
9-(thiophene-2-carbonyl)-1,9-diazaspiro[5.5]undecan-2-one
CID 97370792
[(1R,2R)-2-hydroxy-1-piperidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylimidazol-2-yl)methanone
CID 31224741
4-pyridin-4-yl-8-(thiophene-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118744989
1H-pyrrol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110801970
3-(2-chlorophenyl)-4-(thiophene-2-carbonyl)piperazin-2-one
CID 110657333
[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 99768097
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
5-methyl-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131649587
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
The IUPAC name of 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one (CID 28955841) is 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one.
What is the SMILES notation for 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
The canonical SMILES for 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one is O=C1CN([C@@H]2c3ccccc3C3(CCN(C(=O)c4cccs4)CC3)[C@H]2O)CCN1.
What is the InChIKey of 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
The InChIKey is CNWZZHGKUUIZAN-UXHICEINSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-18-14-25(12-9-23-18)19-15-4-1-2-5-16(15)22(20(19)27)7-10-24(11-8-22)21(28)17-6-3-13-29-17/h1-6,13,19-20,27H,7-12,14H2,(H,23,26)/t19-,20+/m1/s1.
What are the key properties of 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one has a molecular weight of 411.53 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-hydroxy-1'-(thiophene-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one is sourced from PubChem (CID 28955841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).