2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide

C31H31N5O4S2 — CID 171792043

IUPAC2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(CCS(C)(=O)=O)c3)nc3ccccc23)CC1
InChIInChI=1S/C31H31N5O4S2/c1-21-13-22(17-40-18-24-19-41-20-32-24)7-8-25(21)30(37)35-31(9-10-31)27-14-29(34-28-6-4-3-5-26(27)28)23-15-33-36(16-23)11-12-42(2,38)39/h3-8,13-16,19-20H,9-12,17-18H2,1-2H3,(H,35,37)
InChIKeyYGORPOURUXJURE-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.04
Rot. Bonds11

About 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide

2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (PubChem CID 171792043) has the molecular formula C31H31N5O4S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
PubChem CID171792043
Molecular FormulaC31H31N5O4S2
Molecular Weight601.75 g/mol
Exact Mass601.18
IUPAC Name2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(CCS(C)(=O)=O)c3)nc3ccccc23)CC1
InChIInChI=1S/C31H31N5O4S2/c1-21-13-22(17-40-18-24-19-41-20-32-24)7-8-25(21)30(37)35-31(9-10-31)27-14-29(34-28-6-4-3-5-26(27)28)23-15-33-36(16-23)11-12-42(2,38)39/h3-8,13-16,19-20H,9-12,17-18H2,1-2H3,(H,35,37)
InChIKeyYGORPOURUXJURE-UHFFFAOYSA-N
XLogP5.04
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The IUPAC name of 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide (CID 171792043) is 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The canonical SMILES for 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is Cc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cnn(CCS(C)(=O)=O)c3)nc3ccccc23)CC1.
What is the InChIKey of 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
The InChIKey is YGORPOURUXJURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S2/c1-21-13-22(17-40-18-24-19-41-20-32-24)7-8-25(21)30(37)35-31(9-10-31)27-14-29(34-28-6-4-3-5-26(27)28)23-15-33-36(16-23)11-12-42(2,38)39/h3-8,13-16,19-20H,9-12,17-18H2,1-2H3,(H,35,37).
What are the key properties of 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide?
2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide has a molecular weight of 601.75 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinolin-4-yl]cyclopropyl]-4-(1,3-thiazol-4-ylmethoxymethyl)benzamide is sourced from PubChem (CID 171792043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).