(2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol

C17H22N4OS2 — CID 29181553

IUPAC(2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(-c2ccn(Cc3scnc3C)n2)s1
InChIInChI=1S/C17H22N4OS2/c1-3-13(10-22)18-8-14-4-5-16(24-14)15-6-7-21(20-15)9-17-12(2)19-11-23-17/h4-7,11,13,18,22H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyCUXGFRZXIHTSKK-ZDUSSCGKSA-N
MW362.52 g/mol
LogP3.29
Rot. Bonds8

About (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol

(2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol (PubChem CID 29181553) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol
PubChem CID29181553
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name(2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(-c2ccn(Cc3scnc3C)n2)s1
InChIInChI=1S/C17H22N4OS2/c1-3-13(10-22)18-8-14-4-5-16(24-14)15-6-7-21(20-15)9-17-12(2)19-11-23-17/h4-7,11,13,18,22H,3,8-10H2,1-2H3/t13-/m0/s1
InChIKeyCUXGFRZXIHTSKK-ZDUSSCGKSA-N
XLogP3.29
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol (CID 29181553) is (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol is CC[C@@H](CO)NCc1ccc(-c2ccn(Cc3scnc3C)n2)s1.
What is the InChIKey of (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol?
The InChIKey is CUXGFRZXIHTSKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-3-13(10-22)18-8-14-4-5-16(24-14)15-6-7-21(20-15)9-17-12(2)19-11-23-17/h4-7,11,13,18,22H,3,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol?
(2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol has a molecular weight of 362.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl]thiophen-2-yl]methylamino]butan-1-ol is sourced from PubChem (CID 29181553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).