N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C22H32N4O4S — CID 93200450

IUPACN-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCNC(=S)N1CCC([C@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)NCC(C)C)CC1
InChIInChI=1S/C22H32N4O4S/c1-4-23-22(31)26-9-7-15(8-10-26)19(21(28)24-12-14(2)3)25-20(27)16-5-6-17-18(11-16)30-13-29-17/h5-6,11,14-15,19H,4,7-10,12-13H2,1-3H3,(H,23,31)(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyPIXILSHYWUQNJM-IBGZPJMESA-N
MW448.59 g/mol
LogP1.89
Rot. Bonds7

About N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93200450) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93200450
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCNC(=S)N1CCC([C@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)NCC(C)C)CC1
InChIInChI=1S/C22H32N4O4S/c1-4-23-22(31)26-9-7-15(8-10-26)19(21(28)24-12-14(2)3)25-20(27)16-5-6-17-18(11-16)30-13-29-17/h5-6,11,14-15,19H,4,7-10,12-13H2,1-3H3,(H,23,31)(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyPIXILSHYWUQNJM-IBGZPJMESA-N
XLogP1.89
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93200661
N-[2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46020849
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198486
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46151859
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196564
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-fluorobenzamide
CID 42840203
N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019976
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198559
4-[1-(1,3-benzodioxole-5-carbonylamino)-2-oxo-2-(propylamino)ethyl]-N-tert-butylpiperidine-1-carboxamide
CID 46020713

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93200450) is N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCNC(=S)N1CCC([C@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)NCC(C)C)CC1.
What is the InChIKey of N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PIXILSHYWUQNJM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-4-23-22(31)26-9-7-15(8-10-26)19(21(28)24-12-14(2)3)25-20(27)16-5-6-17-18(11-16)30-13-29-17/h5-6,11,14-15,19H,4,7-10,12-13H2,1-3H3,(H,23,31)(H,24,28)(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93200450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).