1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea

C17H30N4O5S — CID 45493551

IUPAC1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCC[C@@H](C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H30N4O5S/c1-4-12(2)15(16(23)21-8-6-20(7-9-21)13(3)22)19-17(24)18-14-5-10-27(25,26)11-14/h12,14-15H,4-11H2,1-3H3,(H2,18,19,24)/t12-,14?,15+/m1/s1
InChIKeyPHDVGKDGWODJPJ-ATFAPYMMSA-N
MW402.52 g/mol
LogP-0.42
Rot. Bonds5

About 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea

1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 45493551) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID45493551
Molecular FormulaC17H30N4O5S
Molecular Weight402.52 g/mol
Exact Mass402.19
IUPAC Name1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCC[C@@H](C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H30N4O5S/c1-4-12(2)15(16(23)21-8-6-20(7-9-21)13(3)22)19-17(24)18-14-5-10-27(25,26)11-14/h12,14-15H,4-11H2,1-3H3,(H2,18,19,24)/t12-,14?,15+/m1/s1
InChIKeyPHDVGKDGWODJPJ-ATFAPYMMSA-N
XLogP-0.42
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 51720099
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
3-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961203
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea (CID 45493551) is 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea is CC[C@@H](C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is PHDVGKDGWODJPJ-ATFAPYMMSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-4-12(2)15(16(23)21-8-6-20(7-9-21)13(3)22)19-17(24)18-14-5-10-27(25,26)11-14/h12,14-15H,4-11H2,1-3H3,(H2,18,19,24)/t12-,14?,15+/m1/s1.
What are the key properties of 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea?
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 402.52 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 45493551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).