3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide

C18H21N5O3S2 — CID 130358370

IUPAC3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C18H21N5O3S2/c1-11(2)22-18(24)13-4-12(14-8-21-23(3)10-14)5-15(6-13)28(25,26)17-9-20-16(7-19)27-17/h4-6,8-11H,7,19H2,1-3H3,(H,22,24)
InChIKeyGUODQQJAFFZEIB-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.97
Rot. Bonds6

About 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide

3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide (PubChem CID 130358370) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide
PubChem CID130358370
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C18H21N5O3S2/c1-11(2)22-18(24)13-4-12(14-8-21-23(3)10-14)5-15(6-13)28(25,26)17-9-20-16(7-19)27-17/h4-6,8-11H,7,19H2,1-3H3,(H,22,24)
InChIKeyGUODQQJAFFZEIB-UHFFFAOYSA-N
XLogP1.97
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide (CID 130358370) is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.
What is the InChIKey of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
The InChIKey is GUODQQJAFFZEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-11(2)22-18(24)13-4-12(14-8-21-23(3)10-14)5-15(6-13)28(25,26)17-9-20-16(7-19)27-17/h4-6,8-11H,7,19H2,1-3H3,(H,22,24).
What are the key properties of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 130358370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).