N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide

C22H24N4O4S — CID 134227042

IUPACN-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)NC(C)COc1cnc(-c2cnc(Oc3cccc(OCC4CC4)c3)nc2)s1
InChIInChI=1S/C22H24N4O4S/c1-14(26-15(2)27)12-29-20-11-23-21(31-20)17-9-24-22(25-10-17)30-19-5-3-4-18(8-19)28-13-16-6-7-16/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3,(H,26,27)
InChIKeyDMQSFMZLLLNPKS-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.08
Rot. Bonds10

About N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide

N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide (PubChem CID 134227042) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide
PubChem CID134227042
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide
SMILESCC(=O)NC(C)COc1cnc(-c2cnc(Oc3cccc(OCC4CC4)c3)nc2)s1
InChIInChI=1S/C22H24N4O4S/c1-14(26-15(2)27)12-29-20-11-23-21(31-20)17-9-24-22(25-10-17)30-19-5-3-4-18(8-19)28-13-16-6-7-16/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3,(H,26,27)
InChIKeyDMQSFMZLLLNPKS-UHFFFAOYSA-N
XLogP4.08
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide?
The IUPAC name of N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide (CID 134227042) is N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide is CC(=O)NC(C)COc1cnc(-c2cnc(Oc3cccc(OCC4CC4)c3)nc2)s1.
What is the InChIKey of N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide?
The InChIKey is DMQSFMZLLLNPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-14(26-15(2)27)12-29-20-11-23-21(31-20)17-9-24-22(25-10-17)30-19-5-3-4-18(8-19)28-13-16-6-7-16/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3,(H,26,27).
What are the key properties of N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide?
N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-[2-[3-(cyclopropylmethoxy)phenoxy]pyrimidin-5-yl]-1,3-thiazol-5-yl]oxy]propan-2-yl]acetamide is sourced from PubChem (CID 134227042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).