1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide

C22H30N8O2 — CID 134107761

IUPAC1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(NCc3ccccc3)nc(NC3CCCCNC3=O)n2)CC1
InChIInChI=1S/C22H30N8O2/c23-18(31)16-9-12-30(13-10-16)22-28-20(25-14-15-6-2-1-3-7-15)27-21(29-22)26-17-8-4-5-11-24-19(17)32/h1-3,6-7,16-17H,4-5,8-14H2,(H2,23,31)(H,24,32)(H2,25,26,27,28,29)
InChIKeyPNSROYFCYGRMHY-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.27
Rot. Bonds7

About 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide

1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide (PubChem CID 134107761) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide
PubChem CID134107761
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(NCc3ccccc3)nc(NC3CCCCNC3=O)n2)CC1
InChIInChI=1S/C22H30N8O2/c23-18(31)16-9-12-30(13-10-16)22-28-20(25-14-15-6-2-1-3-7-15)27-21(29-22)26-17-8-4-5-11-24-19(17)32/h1-3,6-7,16-17H,4-5,8-14H2,(H2,23,31)(H,24,32)(H2,25,26,27,28,29)
InChIKeyPNSROYFCYGRMHY-UHFFFAOYSA-N
XLogP1.27
TPSA138.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide (CID 134107761) is 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc(NCc3ccccc3)nc(NC3CCCCNC3=O)n2)CC1.
What is the InChIKey of 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
The InChIKey is PNSROYFCYGRMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c23-18(31)16-9-12-30(13-10-16)22-28-20(25-14-15-6-2-1-3-7-15)27-21(29-22)26-17-8-4-5-11-24-19(17)32/h1-3,6-7,16-17H,4-5,8-14H2,(H2,23,31)(H,24,32)(H2,25,26,27,28,29).
What are the key properties of 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide?
1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6-[(2-oxoazepan-3-yl)amino]-1,3,5-triazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134107761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).