(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide

C19H26ClN7O2 — CID 126668008

IUPAC(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C19H26ClN7O2/c20-13-3-1-12(2-4-13)9-15-11-29-16(17(21)28)10-27(15)14-5-7-26(8-6-14)19-23-18(22)24-25-19/h1-4,14-16H,5-11H2,(H2,21,28)(H3,22,23,24,25)/t15-,16?/m0/s1
InChIKeyKSQQLBZTZAAXRQ-VYRBHSGPSA-N
MW419.92 g/mol
LogP0.81
Rot. Bonds5

About (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide

(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide (PubChem CID 126668008) has the molecular formula C19H26ClN7O2 and a molecular weight of 419.92 g/mol. Its IUPAC name is (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
PubChem CID126668008
Molecular FormulaC19H26ClN7O2
Molecular Weight419.92 g/mol
Exact Mass419.18
IUPAC Name(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C19H26ClN7O2/c20-13-3-1-12(2-4-13)9-15-11-29-16(17(21)28)10-27(15)14-5-7-26(8-6-14)19-23-18(22)24-25-19/h1-4,14-16H,5-11H2,(H2,21,28)(H3,22,23,24,25)/t15-,16?/m0/s1
InChIKeyKSQQLBZTZAAXRQ-VYRBHSGPSA-N
XLogP0.81
TPSA126.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide (CID 126668008) is (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide is NC(=O)C1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
The InChIKey is KSQQLBZTZAAXRQ-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H26ClN7O2/c20-13-3-1-12(2-4-13)9-15-11-29-16(17(21)28)10-27(15)14-5-7-26(8-6-14)19-23-18(22)24-25-19/h1-4,14-16H,5-11H2,(H2,21,28)(H3,22,23,24,25)/t15-,16?/m0/s1.
What are the key properties of (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide?
(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 126668008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).