N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C26H32N6O2S — CID 20904710

IUPACN-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C26H32N6O2S/c1-2-14-31-25(34)24-21(13-17-35-24)32-22(28-29-26(31)32)9-6-10-23(33)27-20-11-15-30(16-12-20)18-19-7-4-3-5-8-19/h3-5,7-8,13,17,20H,2,6,9-12,14-16,18H2,1H3,(H,27,33)
InChIKeyURAKVVRTAHFOJE-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.62
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 20904710) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID20904710
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C26H32N6O2S/c1-2-14-31-25(34)24-21(13-17-35-24)32-22(28-29-26(31)32)9-6-10-23(33)27-20-11-15-30(16-12-20)18-19-7-4-3-5-8-19/h3-5,7-8,13,17,20H,2,6,9-12,14-16,18H2,1H3,(H,27,33)
InChIKeyURAKVVRTAHFOJE-UHFFFAOYSA-N
XLogP3.62
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 20904710) is N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is CCCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is URAKVVRTAHFOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-2-14-31-25(34)24-21(13-17-35-24)32-22(28-29-26(31)32)9-6-10-23(33)27-20-11-15-30(16-12-20)18-19-7-4-3-5-8-19/h3-5,7-8,13,17,20H,2,6,9-12,14-16,18H2,1H3,(H,27,33).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 492.65 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 20904710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).