N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide

C26H47N5O3 — CID 142942655

IUPACN-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCCCN1CCC(CC#N)(NC(=O)C(CC(C)(C)C(C)(C)C)NC(=O)N2CCCOCC2)CC1
InChIInChI=1S/C26H47N5O3/c1-7-13-30-15-10-26(9-12-27,11-16-30)29-22(32)21(20-25(5,6)24(2,3)4)28-23(33)31-14-8-18-34-19-17-31/h21H,7-11,13-20H2,1-6H3,(H,28,33)(H,29,32)
InChIKeySSODGCAIEGNMFG-UHFFFAOYSA-N
MW477.69 g/mol
LogP3.52
Rot. Bonds8

About N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide

N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide (PubChem CID 142942655) has the molecular formula C26H47N5O3 and a molecular weight of 477.69 g/mol. Its IUPAC name is N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide
PubChem CID142942655
Molecular FormulaC26H47N5O3
Molecular Weight477.69 g/mol
Exact Mass477.37
IUPAC NameN-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCCCN1CCC(CC#N)(NC(=O)C(CC(C)(C)C(C)(C)C)NC(=O)N2CCCOCC2)CC1
InChIInChI=1S/C26H47N5O3/c1-7-13-30-15-10-26(9-12-27,11-16-30)29-22(32)21(20-25(5,6)24(2,3)4)28-23(33)31-14-8-18-34-19-17-31/h21H,7-11,13-20H2,1-6H3,(H,28,33)(H,29,32)
InChIKeySSODGCAIEGNMFG-UHFFFAOYSA-N
XLogP3.52
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide (CID 142942655) is N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide is CCCN1CCC(CC#N)(NC(=O)C(CC(C)(C)C(C)(C)C)NC(=O)N2CCCOCC2)CC1.
What is the InChIKey of N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide?
The InChIKey is SSODGCAIEGNMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O3/c1-7-13-30-15-10-26(9-12-27,11-16-30)29-22(32)21(20-25(5,6)24(2,3)4)28-23(33)31-14-8-18-34-19-17-31/h21H,7-11,13-20H2,1-6H3,(H,28,33)(H,29,32).
What are the key properties of N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide?
N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide has a molecular weight of 477.69 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(cyanomethyl)-1-propylpiperidin-4-yl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 142942655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).