(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide

C17H24N4O3S — CID 9090734

IUPAC(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)[C@@H]3CCCN(C(N)=O)C3)cc2C1
InChIInChI=1S/C17H24N4O3S/c1-10-4-5-13-12(7-10)8-14(25-13)16(23)20-19-15(22)11-3-2-6-21(9-11)17(18)24/h8,10-11H,2-7,9H2,1H3,(H2,18,24)(H,19,22)(H,20,23)/t10-,11+/m0/s1
InChIKeyIHWXNBIIZJGMEQ-WDEREUQCSA-N
MW364.47 g/mol
LogP1.42
Rot. Bonds2

About (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide

(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide (PubChem CID 9090734) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
PubChem CID9090734
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)[C@@H]3CCCN(C(N)=O)C3)cc2C1
InChIInChI=1S/C17H24N4O3S/c1-10-4-5-13-12(7-10)8-14(25-13)16(23)20-19-15(22)11-3-2-6-21(9-11)17(18)24/h8,10-11H,2-7,9H2,1H3,(H2,18,24)(H,19,22)(H,20,23)/t10-,11+/m0/s1
InChIKeyIHWXNBIIZJGMEQ-WDEREUQCSA-N
XLogP1.42
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134026876
(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9083212
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945400
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
(1R,2R,3R,4R)-3-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124734968
3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56809694
(5R)-N-(cyclohexylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430671
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
CID 9152858
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide (CID 9090734) is (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide is C[C@H]1CCc2sc(C(=O)NNC(=O)[C@@H]3CCCN(C(N)=O)C3)cc2C1.
What is the InChIKey of (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
The InChIKey is IHWXNBIIZJGMEQ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-10-4-5-13-12(7-10)8-14(25-13)16(23)20-19-15(22)11-3-2-6-21(9-11)17(18)24/h8,10-11H,2-7,9H2,1H3,(H2,18,24)(H,19,22)(H,20,23)/t10-,11+/m0/s1.
What are the key properties of (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide?
(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide is sourced from PubChem (CID 9090734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).