N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide

C23H26N4O5S — CID 144807054

IUPACN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC(=O)c3ccc(OC#CC)cn3)cc21
InChIInChI=1S/C23H26N4O5S/c1-4-10-31-17-6-7-19(26-13-17)21(28)27-16-5-8-20-18(12-16)15(9-11-32-20)14-33(29,30)23(2,3)22(24)25/h5-8,12-13,15H,9,11,14H2,1-3H3,(H3,24,25)(H,27,28)
InChIKeyMVRVROIJDWAQHD-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.69
Rot. Bonds7

About N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide

N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide (PubChem CID 144807054) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide
PubChem CID144807054
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC(=O)c3ccc(OC#CC)cn3)cc21
InChIInChI=1S/C23H26N4O5S/c1-4-10-31-17-6-7-19(26-13-17)21(28)27-16-5-8-20-18(12-16)15(9-11-32-20)14-33(29,30)23(2,3)22(24)25/h5-8,12-13,15H,9,11,14H2,1-3H3,(H3,24,25)(H,27,28)
InChIKeyMVRVROIJDWAQHD-UHFFFAOYSA-N
XLogP2.69
TPSA144.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 144807039
N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
CID 144807097
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 134426736
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 109199892
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpropylamino)pyridazine-3-carboxamide
CID 109111127
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109199937
[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
CID 139564255
N-(1,3-benzodioxol-5-yl)-5-(cyclopropylamino)pyridine-2-carboxamide
CID 109180197
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxypropylamino)pyrazine-2-carboxamide
CID 109276356
N-(4-ethyl-3,4-dihydro-2H-chromen-7-yl)acetamide
CID 22218129

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide?
The IUPAC name of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide (CID 144807054) is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide is [H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC(=O)c3ccc(OC#CC)cn3)cc21.
What is the InChIKey of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide?
The InChIKey is MVRVROIJDWAQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-4-10-31-17-6-7-19(26-13-17)21(28)27-16-5-8-20-18(12-16)15(9-11-32-20)14-33(29,30)23(2,3)22(24)25/h5-8,12-13,15H,9,11,14H2,1-3H3,(H3,24,25)(H,27,28).
What are the key properties of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide?
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide is sourced from PubChem (CID 144807054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).