(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C24H28N2O4S — CID 95108643

IUPAC(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCC1CCN(C(=O)c2cc3c(s2)CC[C@H](C(=O)Nc2ccc4c(c2)OCCO4)C3)CC1
InChIInChI=1S/C24H28N2O4S/c1-15-6-8-26(9-7-15)24(28)22-13-17-12-16(2-5-21(17)31-22)23(27)25-18-3-4-19-20(14-18)30-11-10-29-19/h3-4,13-16H,2,5-12H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyFPLPRVDHQVZIPX-INIZCTEOSA-N
MW440.57 g/mol
LogP4.14
Rot. Bonds3

About (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95108643) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID95108643
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCC1CCN(C(=O)c2cc3c(s2)CC[C@H](C(=O)Nc2ccc4c(c2)OCCO4)C3)CC1
InChIInChI=1S/C24H28N2O4S/c1-15-6-8-26(9-7-15)24(28)22-13-17-12-16(2-5-21(17)31-22)23(27)25-18-3-4-19-20(14-18)30-11-10-29-19/h3-4,13-16H,2,5-12H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyFPLPRVDHQVZIPX-INIZCTEOSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108880
(5R)-5-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109018
(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108760
N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187884
N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187917
(5S)-N-(3-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108774
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 4793776
(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95115215
2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188051
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942842

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95108643) is (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is CC1CCN(C(=O)c2cc3c(s2)CC[C@H](C(=O)Nc2ccc4c(c2)OCCO4)C3)CC1.
What is the InChIKey of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is FPLPRVDHQVZIPX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-15-6-8-26(9-7-15)24(28)22-13-17-12-16(2-5-21(17)31-22)23(27)25-18-3-4-19-20(14-18)30-11-10-29-19/h3-4,13-16H,2,5-12H2,1H3,(H,25,27)/t16-/m0/s1.
What are the key properties of (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95108643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).