N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C19H22N6O2S — CID 95812767

IUPACN,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C19H22N6O2S/c1-23(2)19(27)18-17(14-5-3-4-6-15(14)28-18)13-7-9-24(11-13)16(26)8-10-25-12-20-21-22-25/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyHMRHOFZUCWVJOL-CYBMUJFWSA-N
MW398.49 g/mol
LogP2.00
Rot. Bonds5

About N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812767) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID95812767
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C19H22N6O2S/c1-23(2)19(27)18-17(14-5-3-4-6-15(14)28-18)13-7-9-24(11-13)16(26)8-10-25-12-20-21-22-25/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyHMRHOFZUCWVJOL-CYBMUJFWSA-N
XLogP2.00
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-3-[1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251166
N,N-dimethyl-3-[(3R)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812768
N,N-dimethyl-3-[1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251107
3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251170
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089087
N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812584
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 95812788
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 16670610
3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 110130504
3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089083
1-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95812486

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812767) is N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)CCn2cnnn2)C1.
What is the InChIKey of N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is HMRHOFZUCWVJOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-23(2)19(27)18-17(14-5-3-4-6-15(14)28-18)13-7-9-24(11-13)16(26)8-10-25-12-20-21-22-25/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1.
What are the key properties of N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).