N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide

C26H23N3O3S2 — CID 26344795

IUPACN-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2)c1ccsc1
InChIInChI=1S/C26H23N3O3S2/c30-21-14-18(13-20-22(21)34-25(27-20)28-23(31)17-6-12-33-15-17)24(32)29-10-8-26(9-11-29)7-5-16-3-1-2-4-19(16)26/h1-7,12,15,18H,8-11,13-14H2,(H,27,28,31)/t18-/m0/s1
InChIKeyFQSBBGYSCGDFJT-SFHVURJKSA-N
MW489.62 g/mol
LogP4.79
Rot. Bonds3

About N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide

N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide (PubChem CID 26344795) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
PubChem CID26344795
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC NameN-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2)c1ccsc1
InChIInChI=1S/C26H23N3O3S2/c30-21-14-18(13-20-22(21)34-25(27-20)28-23(31)17-6-12-33-15-17)24(32)29-10-8-26(9-11-29)7-5-16-3-1-2-4-19(16)26/h1-7,12,15,18H,8-11,13-14H2,(H,27,28,31)/t18-/m0/s1
InChIKeyFQSBBGYSCGDFJT-SFHVURJKSA-N
XLogP4.79
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
CID 45175359
N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 26399084
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
CID 125161937
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 71880135
N-[5-(cyclohex-3-ene-1-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-3-carboxamide
CID 71788349
N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
CID 125156900
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 45237901
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
methyl (2S)-1-[2-(furan-2-carbonylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 45247370
N-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[indene-1,4'-piperidine]-1'-carboxamide
CID 119062370

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide (CID 26344795) is N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide is O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCC3(C=Cc4ccccc43)CC1)C2)c1ccsc1.
What is the InChIKey of N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide?
The InChIKey is FQSBBGYSCGDFJT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c30-21-14-18(13-20-22(21)34-25(27-20)28-23(31)17-6-12-33-15-17)24(32)29-10-8-26(9-11-29)7-5-16-3-1-2-4-19(16)26/h1-7,12,15,18H,8-11,13-14H2,(H,27,28,31)/t18-/m0/s1.
What are the key properties of N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide?
N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 26344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).