(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide

C23H31N3O3S — CID 30624291

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H31N3O3S/c1-18(23(27)24(2)21-10-15-30(28,29)17-21)26-13-11-25(12-14-26)16-20-8-5-7-19-6-3-4-9-22(19)20/h3-9,18,21H,10-17H2,1-2H3/t18-,21+/m0/s1
InChIKeyQRCJAQPSJVAUKS-GHTZIAJQSA-N
MW429.59 g/mol
LogP1.99
Rot. Bonds5

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide (PubChem CID 30624291) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
PubChem CID30624291
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H31N3O3S/c1-18(23(27)24(2)21-10-15-30(28,29)17-21)26-13-11-25(12-14-26)16-20-8-5-7-19-6-3-4-9-22(19)20/h3-9,18,21H,10-17H2,1-2H3/t18-,21+/m0/s1
InChIKeyQRCJAQPSJVAUKS-GHTZIAJQSA-N
XLogP1.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
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(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
(2S)-N-cyclopropyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 9047076
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55432686
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide
CID 95160968
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 97101210
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282196
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282204
(2S)-N-(methylcarbamoyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 9047038

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide (CID 30624291) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide is C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide?
The InChIKey is QRCJAQPSJVAUKS-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18(23(27)24(2)21-10-15-30(28,29)17-21)26-13-11-25(12-14-26)16-20-8-5-7-19-6-3-4-9-22(19)20/h3-9,18,21H,10-17H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide has a molecular weight of 429.59 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 30624291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).