N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C18H29N5O3S — CID 95103101

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)ncn1
InChIInChI=1S/C18H29N5O3S/c1-2-19-16-10-17(21-13-20-16)23-8-3-4-14(11-23)5-6-18(24)22-15-7-9-27(25,26)12-15/h10,13-15H,2-9,11-12H2,1H3,(H,22,24)(H,19,20,21)/t14-,15+/m0/s1
InChIKeyCDVYYZLFCCGFML-LSDHHAIUSA-N
MW395.53 g/mol
LogP1.21
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95103101) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID95103101
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)ncn1
InChIInChI=1S/C18H29N5O3S/c1-2-19-16-10-17(21-13-20-16)23-8-3-4-14(11-23)5-6-18(24)22-15-7-9-27(25,26)12-15/h10,13-15H,2-9,11-12H2,1H3,(H,22,24)(H,19,20,21)/t14-,15+/m0/s1
InChIKeyCDVYYZLFCCGFML-LSDHHAIUSA-N
XLogP1.21
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102969
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methylbutyl)propanamide
CID 95102952
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 95102979
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 95103024
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103040
ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate
CID 95103267
N-(2,3-dimethylphenyl)-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174391
tert-butyl 4-[3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103020
tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103021
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 98749572

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95103101) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCNc1cc(N2CCC[C@@H](CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)ncn1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is CDVYYZLFCCGFML-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-2-19-16-10-17(21-13-20-16)23-8-3-4-14(11-23)5-6-18(24)22-15-7-9-27(25,26)12-15/h10,13-15H,2-9,11-12H2,1H3,(H,22,24)(H,19,20,21)/t14-,15+/m0/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95103101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).