N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide

C22H35N3O3S — CID 93196885

IUPACN-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C22H35N3O3S/c1-15(2)14-23-21(28)19(24-20(27)17-7-6-12-29-17)16-8-10-25(11-9-16)18(26)13-22(3,4)5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3,(H,23,28)(H,24,27)/t19-/m0/s1
InChIKeyRBVFWAVUPLIVMW-IBGZPJMESA-N
MW421.61 g/mol
LogP3.29
Rot. Bonds7

About N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide

N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 93196885) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID93196885
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC NameN-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C22H35N3O3S/c1-15(2)14-23-21(28)19(24-20(27)17-7-6-12-29-17)16-8-10-25(11-9-16)18(26)13-22(3,4)5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3,(H,23,28)(H,24,27)/t19-/m0/s1
InChIKeyRBVFWAVUPLIVMW-IBGZPJMESA-N
XLogP3.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
CID 93196865
N-[2-(2-methylpropylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
CID 46019236
N-[2-(2-methylpropylamino)-2-oxo-1-piperidin-4-ylethyl]thiophene-2-carboxamide
CID 24714771
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide
CID 46019745
N-[(1R)-2-(2-methoxyethylamino)-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]thiophene-2-carboxamide
CID 93196917
4-methoxy-N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]benzamide
CID 93197423
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 110822238
N-[2-(2-methoxyethylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide
CID 71956472
4-[2-oxo-2-(prop-2-enylamino)-1-(thiophene-2-carbonylamino)ethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46020639
N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199519
N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]thiophene-2-carboxamide
CID 93199147
N-[2-(cyclopropylamino)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 42682685

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide (CID 93196885) is N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide is CC(C)CNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is RBVFWAVUPLIVMW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-15(2)14-23-21(28)19(24-20(27)17-7-6-12-29-17)16-8-10-25(11-9-16)18(26)13-22(3,4)5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3,(H,23,28)(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide?
N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 93196885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).