N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C29H28N4O4S2 — CID 23017402

IUPACN-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESCc1csc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)n1
InChIInChI=1S/C29H28N4O4S2/c1-21-20-38-29(31-21)39(35,36)32-28(34)12-11-25-10-8-23(19-33-15-4-14-30-33)18-27(25)37-16-13-22-7-9-24-5-2-3-6-26(24)17-22/h2-10,14-15,17-18,20H,11-13,16,19H2,1H3,(H,32,34)
InChIKeyYLMOCMGDRVJRLP-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.91
Rot. Bonds11

About N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017402) has the molecular formula C29H28N4O4S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017402
Molecular FormulaC29H28N4O4S2
Molecular Weight560.70 g/mol
Exact Mass560.16
IUPAC NameN-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESCc1csc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)n1
InChIInChI=1S/C29H28N4O4S2/c1-21-20-38-29(31-21)39(35,36)32-28(34)12-11-25-10-8-23(19-33-15-4-14-30-33)18-27(25)37-16-13-22-7-9-24-5-2-3-6-26(24)17-22/h2-10,14-15,17-18,20H,11-13,16,19H2,1H3,(H,32,34)
InChIKeyYLMOCMGDRVJRLP-UHFFFAOYSA-N
XLogP4.91
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017402) is N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is Cc1csc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)n1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is YLMOCMGDRVJRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S2/c1-21-20-38-29(31-21)39(35,36)32-28(34)12-11-25-10-8-23(19-33-15-4-14-30-33)18-27(25)37-16-13-22-7-9-24-5-2-3-6-26(24)17-22/h2-10,14-15,17-18,20H,11-13,16,19H2,1H3,(H,32,34).
What are the key properties of N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 560.70 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).