N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

C17H29N5OS — CID 111385474

IUPACN-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCN1CCc2sccc2C1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H29N5OS/c1-17(2,3)21-15(23)11-20-16(18-4)19-7-9-22-8-5-14-13(12-22)6-10-24-14/h6,10H,5,7-9,11-12H2,1-4H3,(H,21,23)(H2,18,19,20)
InChIKeySNWOVHLODFRGBV-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.19
Rot. Bonds5

About N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111385474) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111385474
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC NameN-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCN1CCc2sccc2C1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H29N5OS/c1-17(2,3)21-15(23)11-20-16(18-4)19-7-9-22-8-5-14-13(12-22)6-10-24-14/h6,10H,5,7-9,11-12H2,1-4H3,(H,21,23)(H2,18,19,20)
InChIKeySNWOVHLODFRGBV-UHFFFAOYSA-N
XLogP1.19
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136347
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259349
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343309
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
1-cyclopentyl-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine
CID 110989739
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119116906
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945160
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236841
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116905
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171434
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472462
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111356289

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111385474) is N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(/NCCN1CCc2sccc2C1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is SNWOVHLODFRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-17(2,3)21-15(23)11-20-16(18-4)19-7-9-22-8-5-14-13(12-22)6-10-24-14/h6,10H,5,7-9,11-12H2,1-4H3,(H,21,23)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 351.52 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).