4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile

C21H29N7O2S — CID 167769892

IUPAC4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2nnc(-c3csc(N4CCOCC4)n3)n2CC2CCOC2)CC1
InChIInChI=1S/C21H29N7O2S/c1-21(15-22)3-5-26(6-4-21)19-25-24-18(28(19)12-16-2-9-30-13-16)17-14-31-20(23-17)27-7-10-29-11-8-27/h14,16H,2-13H2,1H3
InChIKeySWBXSHJVZZALRA-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.40
Rot. Bonds5

About 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile

4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile (PubChem CID 167769892) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile
PubChem CID167769892
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2nnc(-c3csc(N4CCOCC4)n3)n2CC2CCOC2)CC1
InChIInChI=1S/C21H29N7O2S/c1-21(15-22)3-5-26(6-4-21)19-25-24-18(28(19)12-16-2-9-30-13-16)17-14-31-20(23-17)27-7-10-29-11-8-27/h14,16H,2-13H2,1H3
InChIKeySWBXSHJVZZALRA-UHFFFAOYSA-N
XLogP2.40
TPSA92.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile (CID 167769892) is 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile is CC1(C#N)CCN(c2nnc(-c3csc(N4CCOCC4)n3)n2CC2CCOC2)CC1.
What is the InChIKey of 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile?
The InChIKey is SWBXSHJVZZALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-21(15-22)3-5-26(6-4-21)19-25-24-18(28(19)12-16-2-9-30-13-16)17-14-31-20(23-17)27-7-10-29-11-8-27/h14,16H,2-13H2,1H3.
What are the key properties of 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile?
4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile has a molecular weight of 443.58 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 167769892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).