2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

C17H23N5OS — CID 119926277

IUPAC2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESO=C(CN1CCC(NCC2CC2)CC1)Nc1cccc2c1N=S=N2
InChIInChI=1S/C17H23N5OS/c23-16(19-14-2-1-3-15-17(14)21-24-20-15)11-22-8-6-13(7-9-22)18-10-12-4-5-12/h1-3,12-13,18H,4-11H2,(H,19,23)
InChIKeyGMGRTEZNOWPDDU-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (PubChem CID 119926277) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
PubChem CID119926277
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESO=C(CN1CCC(NCC2CC2)CC1)Nc1cccc2c1N=S=N2
InChIInChI=1S/C17H23N5OS/c23-16(19-14-2-1-3-15-17(14)21-24-20-15)11-22-8-6-13(7-9-22)18-10-12-4-5-12/h1-3,12-13,18H,4-11H2,(H,19,23)
InChIKeyGMGRTEZNOWPDDU-UHFFFAOYSA-N
XLogP2.82
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide with MolForge

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Related Compounds

2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride
CID 119909019
N-(3-chlorophenyl)-2-[4-(cyclopropylmethylamino)piperidin-1-yl]acetamide
CID 119926822
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 119926850
N-(5-bromo-2-pyridinyl)-2-[4-(cyclopropylmethylamino)piperidin-1-yl]acetamide
CID 119926681
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 119926805
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(3-ethylphenyl)acetamide;hydrochloride
CID 119926804
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 119926462
2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78792958
N-cyclopentyl-2-[4-(cyclopropylmethylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119926446
2-(4-aminopiperidin-1-yl)-N-(2-hydroxyphenyl)acetamide
CID 79327429
2-[4-(methylamino)piperidin-1-yl]-N-(2-methylphenyl)acetamide
CID 60818956
N-(2,3-dimethylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The IUPAC name of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (CID 119926277) is 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.
What is the SMILES notation for 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The canonical SMILES for 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is O=C(CN1CCC(NCC2CC2)CC1)Nc1cccc2c1N=S=N2.
What is the InChIKey of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The InChIKey is GMGRTEZNOWPDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-16(19-14-2-1-3-15-17(14)21-24-20-15)11-22-8-6-13(7-9-22)18-10-12-4-5-12/h1-3,12-13,18H,4-11H2,(H,19,23).
What are the key properties of 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is sourced from PubChem (CID 119926277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).