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

C24H23N5O2S — CID 177379090

IUPACN-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCNC(=O)C(Cc1cn(-c2csc3ccccc23)nn1)NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C24H23N5O2S/c1-25-22(30)19(26-23(31)24(11-12-24)16-7-3-2-4-8-16)13-17-14-29(28-27-17)20-15-32-21-10-6-5-9-18(20)21/h2-10,14-15,19H,11-13H2,1H3,(H,25,30)(H,26,31)
InChIKeyDKZBRHZOFOTRNJ-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.99
Rot. Bonds7

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

N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 177379090) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
PubChem CID177379090
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCNC(=O)C(Cc1cn(-c2csc3ccccc23)nn1)NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C24H23N5O2S/c1-25-22(30)19(26-23(31)24(11-12-24)16-7-3-2-4-8-16)13-17-14-29(28-27-17)20-15-32-21-10-6-5-9-18(20)21/h2-10,14-15,19H,11-13H2,1H3,(H,25,30)(H,26,31)
InChIKeyDKZBRHZOFOTRNJ-UHFFFAOYSA-N
XLogP2.99
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 90666387
CID 90666387
CID 90666388
CID 90666388
CID 90666539
CID 90666539
CID 90666540
CID 90666540
CID 90666541
CID 90666541
CID 90666542
CID 90666542
CID 90666543
CID 90666543
CID 177379091
CID 177379091
CID 56758309
CID 56758309
CID 177645611
CID 177645611
CID 138005122
CID 138005122
CID 154996747
CID 154996747

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide (CID 177379090) is N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide is CNC(=O)C(Cc1cn(-c2csc3ccccc23)nn1)NC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is DKZBRHZOFOTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-25-22(30)19(26-23(31)24(11-12-24)16-7-3-2-4-8-16)13-17-14-29(28-27-17)20-15-32-21-10-6-5-9-18(20)21/h2-10,14-15,19H,11-13H2,1H3,(H,25,30)(H,26,31).
What are the key properties of N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide?
N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.99, 7 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-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 177379090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).