N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C19H24Cl2N4O4S — CID 122497622

IUPACN-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncnc(OCc3ncc(Cl)s3)c2Cl)CC1
InChIInChI=1S/C19H24Cl2N4O4S/c1-11(25-12(2)26)8-27-13-3-5-14(6-4-13)29-19-17(21)18(23-10-24-19)28-9-16-22-7-15(20)30-16/h7,10-11,13-14H,3-6,8-9H2,1-2H3,(H,25,26)/t11-,13?,14?/m0/s1
InChIKeyOBOKOTOKDGZIJI-XGNXJENSSA-N
MW475.40 g/mol
LogP4.05
Rot. Bonds9

About N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497622) has the molecular formula C19H24Cl2N4O4S and a molecular weight of 475.40 g/mol. Its IUPAC name is N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497622
Molecular FormulaC19H24Cl2N4O4S
Molecular Weight475.40 g/mol
Exact Mass474.09
IUPAC NameN-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncnc(OCc3ncc(Cl)s3)c2Cl)CC1
InChIInChI=1S/C19H24Cl2N4O4S/c1-11(25-12(2)26)8-27-13-3-5-14(6-4-13)29-19-17(21)18(23-10-24-19)28-9-16-22-7-15(20)30-16/h7,10-11,13-14H,3-6,8-9H2,1-2H3,(H,25,26)/t11-,13?,14?/m0/s1
InChIKeyOBOKOTOKDGZIJI-XGNXJENSSA-N
XLogP4.05
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497622) is N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ncnc(OCc3ncc(Cl)s3)c2Cl)CC1.
What is the InChIKey of N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is OBOKOTOKDGZIJI-XGNXJENSSA-N. The full InChI is InChI=1S/C19H24Cl2N4O4S/c1-11(25-12(2)26)8-27-13-3-5-14(6-4-13)29-19-17(21)18(23-10-24-19)28-9-16-22-7-15(20)30-16/h7,10-11,13-14H,3-6,8-9H2,1-2H3,(H,25,26)/t11-,13?,14?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 475.40 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[5-chloro-6-[(5-chloro-1,3-thiazol-2-yl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).