trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

C21H21N3O3S — CID 98967129

IUPACtrans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H21N3O3S/c1-23-12-14(11-22-23)17-10-18(17)21(25)24(13-16-3-2-8-28-16)15-4-5-19-20(9-15)27-7-6-26-19/h2-5,8-9,11-12,17-18H,6-7,10,13H2,1H3/t17-,18+/m1/s1
InChIKeyTZNYPPOSGASONM-MSOLQXFVSA-N
MW395.48 g/mol
LogP3.59
Rot. Bonds5

About trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 98967129) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
PubChem CID98967129
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nametrans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H21N3O3S/c1-23-12-14(11-22-23)17-10-18(17)21(25)24(13-16-3-2-8-28-16)15-4-5-19-20(9-15)27-7-6-26-19/h2-5,8-9,11-12,17-18H,6-7,10,13H2,1H3/t17-,18+/m1/s1
InChIKeyTZNYPPOSGASONM-MSOLQXFVSA-N
XLogP3.59
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 34075315
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 119688519
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 75429808
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 51656563
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)quinoxaline-2-carboxamide
CID 9119832
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 41174060
(3R,4S)-N-cyclopropyl-4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923060
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-2,4-dioxo-N-(thiophen-2-ylmethyl)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 55583613
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 29440436
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 39708992
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 34253102

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide (CID 98967129) is trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide is Cn1cc([C@H]2C[C@@H]2C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is TZNYPPOSGASONM-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-23-12-14(11-22-23)17-10-18(17)21(25)24(13-16-3-2-8-28-16)15-4-5-19-20(9-15)27-7-6-26-19/h2-5,8-9,11-12,17-18H,6-7,10,13H2,1H3/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 98967129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).