2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one

C17H23N5O2S2 — CID 169040518

IUPAC2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)N2CCN(c3nccs3)[C@@H](C)C2)n1
InChIInChI=1S/C17H23N5O2S2/c1-11(2)13-8-14(23)20-16(19-13)26-10-15(24)21-5-6-22(12(3)9-21)17-18-4-7-25-17/h4,7-8,11-12H,5-6,9-10H2,1-3H3,(H,19,20,23)/t12-/m0/s1
InChIKeyZZDRHGHCRDFJDP-LBPRGKRZSA-N
MW393.54 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one

2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 169040518) has the molecular formula C17H23N5O2S2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID169040518
Molecular FormulaC17H23N5O2S2
Molecular Weight393.54 g/mol
Exact Mass393.13
IUPAC Name2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(SCC(=O)N2CCN(c3nccs3)[C@@H](C)C2)n1
InChIInChI=1S/C17H23N5O2S2/c1-11(2)13-8-14(23)20-16(19-13)26-10-15(24)21-5-6-22(12(3)9-21)17-18-4-7-25-17/h4,7-8,11-12H,5-6,9-10H2,1-3H3,(H,19,20,23)/t12-/m0/s1
InChIKeyZZDRHGHCRDFJDP-LBPRGKRZSA-N
XLogP2.18
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one (CID 169040518) is 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(SCC(=O)N2CCN(c3nccs3)[C@@H](C)C2)n1.
What is the InChIKey of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZZDRHGHCRDFJDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O2S2/c1-11(2)13-8-14(23)20-16(19-13)26-10-15(24)21-5-6-22(12(3)9-21)17-18-4-7-25-17/h4,7-8,11-12H,5-6,9-10H2,1-3H3,(H,19,20,23)/t12-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one?
2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 393.54 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 169040518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).