N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide

C21H30N2O4S — CID 166980054

IUPACN-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide
SMILESC=C(C)C1=NC(C)(C(=O)N[C@H](CCC)C2=CC(OCC3CC3)=CC(O)O2)CS1
InChIInChI=1S/C21H30N2O4S/c1-5-6-16(22-20(25)21(4)12-28-19(23-21)13(2)3)17-9-15(10-18(24)27-17)26-11-14-7-8-14/h9-10,14,16,18,24H,2,5-8,11-12H2,1,3-4H3,(H,22,25)/t16-,18?,21?/m1/s1
InChIKeyYQGVKCHFEZAECV-SRWJYRBRSA-N
MW406.55 g/mol
LogP3.29
Rot. Bonds9

About N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide

N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide (PubChem CID 166980054) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide
PubChem CID166980054
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC NameN-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide
SMILESC=C(C)C1=NC(C)(C(=O)N[C@H](CCC)C2=CC(OCC3CC3)=CC(O)O2)CS1
InChIInChI=1S/C21H30N2O4S/c1-5-6-16(22-20(25)21(4)12-28-19(23-21)13(2)3)17-9-15(10-18(24)27-17)26-11-14-7-8-14/h9-10,14,16,18,24H,2,5-8,11-12H2,1,3-4H3,(H,22,25)/t16-,18?,21?/m1/s1
InChIKeyYQGVKCHFEZAECV-SRWJYRBRSA-N
XLogP3.29
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide (CID 166980054) is N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide is C=C(C)C1=NC(C)(C(=O)N[C@H](CCC)C2=CC(OCC3CC3)=CC(O)O2)CS1.
What is the InChIKey of N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is YQGVKCHFEZAECV-SRWJYRBRSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-5-6-16(22-20(25)21(4)12-28-19(23-21)13(2)3)17-9-15(10-18(24)27-17)26-11-14-7-8-14/h9-10,14,16,18,24H,2,5-8,11-12H2,1,3-4H3,(H,22,25)/t16-,18?,21?/m1/s1.
What are the key properties of N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide?
N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166980054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).