N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide

C18H20ClFN4OS — CID 95093369

IUPACN-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESC[C@H]1CCCCN1c1cc(SCC(=O)Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C18H20ClFN4OS/c1-12-4-2-3-7-24(12)16-9-18(22-11-21-16)26-10-17(25)23-13-5-6-15(20)14(19)8-13/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyHYNKYPKLVJEDKQ-LBPRGKRZSA-N
MW394.90 g/mol
LogP4.38
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 95093369) has the molecular formula C18H20ClFN4OS and a molecular weight of 394.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID95093369
Molecular FormulaC18H20ClFN4OS
Molecular Weight394.90 g/mol
Exact Mass394.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESC[C@H]1CCCCN1c1cc(SCC(=O)Nc2ccc(F)c(Cl)c2)ncn1
InChIInChI=1S/C18H20ClFN4OS/c1-12-4-2-3-7-24(12)16-9-18(22-11-21-16)26-10-17(25)23-13-5-6-15(20)14(19)8-13/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyHYNKYPKLVJEDKQ-LBPRGKRZSA-N
XLogP4.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide (CID 95093369) is N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide is C[C@H]1CCCCN1c1cc(SCC(=O)Nc2ccc(F)c(Cl)c2)ncn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is HYNKYPKLVJEDKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClFN4OS/c1-12-4-2-3-7-24(12)16-9-18(22-11-21-16)26-10-17(25)23-13-5-6-15(20)14(19)8-13/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 394.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 95093369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).