(2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

C18H26N4OS — CID 95906756

IUPAC(2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
SMILESCc1n[nH]c(C)c1C[C@H](C)C(=O)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C18H26N4OS/c1-11(10-14-12(2)21-22-13(14)3)18(23)19-9-8-17-20-15-6-4-5-7-16(15)24-17/h11H,4-10H2,1-3H3,(H,19,23)(H,21,22)/t11-/m0/s1
InChIKeyYSGHEUHSPMTGFU-NSHDSACASA-N
MW346.50 g/mol
LogP2.90
Rot. Bonds6

About (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

(2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide (PubChem CID 95906756) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
PubChem CID95906756
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
SMILESCc1n[nH]c(C)c1C[C@H](C)C(=O)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C18H26N4OS/c1-11(10-14-12(2)21-22-13(14)3)18(23)19-9-8-17-20-15-6-4-5-7-16(15)24-17/h11H,4-10H2,1-3H3,(H,19,23)(H,21,22)/t11-/m0/s1
InChIKeyYSGHEUHSPMTGFU-NSHDSACASA-N
XLogP2.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The IUPAC name of (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide (CID 95906756) is (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The canonical SMILES for (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide is Cc1n[nH]c(C)c1C[C@H](C)C(=O)NCCc1nc2c(s1)CCCC2.
What is the InChIKey of (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The InChIKey is YSGHEUHSPMTGFU-NSHDSACASA-N. The full InChI is InChI=1S/C18H26N4OS/c1-11(10-14-12(2)21-22-13(14)3)18(23)19-9-8-17-20-15-6-4-5-7-16(15)24-17/h11H,4-10H2,1-3H3,(H,19,23)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
(2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide has a molecular weight of 346.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 95906756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).