N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide

C25H25N5O2S — CID 177379091

IUPACN-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCNC(=O)C(Cc1cn(Cc2cc3ccccc3s2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C25H25N5O2S/c1-26-23(31)21(27-24(32)25(11-12-25)18-8-3-2-4-9-18)14-19-15-30(29-28-19)16-20-13-17-7-5-6-10-22(17)33-20/h2-10,13,15,21H,11-12,14,16H2,1H3,(H,26,31)(H,27,32)
InChIKeyQTEREOJUDHFRGC-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.05
Rot. Bonds8

About N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide

N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 177379091) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
PubChem CID177379091
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCNC(=O)C(Cc1cn(Cc2cc3ccccc3s2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C25H25N5O2S/c1-26-23(31)21(27-24(32)25(11-12-25)18-8-3-2-4-9-18)14-19-15-30(29-28-19)16-20-13-17-7-5-6-10-22(17)33-20/h2-10,13,15,21H,11-12,14,16H2,1H3,(H,26,31)(H,27,32)
InChIKeyQTEREOJUDHFRGC-UHFFFAOYSA-N
XLogP3.05
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide (CID 177379091) is N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide is CNC(=O)C(Cc1cn(Cc2cc3ccccc3s2)nn1)NC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is QTEREOJUDHFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-26-23(31)21(27-24(32)25(11-12-25)18-8-3-2-4-9-18)14-19-15-30(29-28-19)16-20-13-17-7-5-6-10-22(17)33-20/h2-10,13,15,21H,11-12,14,16H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 177379091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).