N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide

C17H28N4O3S — CID 97124494

IUPACN-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H]1CCCc2nc(N3CCC(CO)CC3)ncc21
InChIInChI=1S/C17H28N4O3S/c1-2-10-25(23,24)20-16-5-3-4-15-14(16)11-18-17(19-15)21-8-6-13(12-22)7-9-21/h11,13,16,20,22H,2-10,12H2,1H3/t16-/m1/s1
InChIKeyMUPLBBSQJDGATG-MRXNPFEDSA-N
MW368.50 g/mol
LogP1.39
Rot. Bonds6

About N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide

N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide (PubChem CID 97124494) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide
PubChem CID97124494
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC NameN-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H]1CCCc2nc(N3CCC(CO)CC3)ncc21
InChIInChI=1S/C17H28N4O3S/c1-2-10-25(23,24)20-16-5-3-4-15-14(16)11-18-17(19-15)21-8-6-13(12-22)7-9-21/h11,13,16,20,22H,2-10,12H2,1H3/t16-/m1/s1
InChIKeyMUPLBBSQJDGATG-MRXNPFEDSA-N
XLogP1.39
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide?
The IUPAC name of N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide (CID 97124494) is N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide?
The canonical SMILES for N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@@H]1CCCc2nc(N3CCC(CO)CC3)ncc21.
What is the InChIKey of N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide?
The InChIKey is MUPLBBSQJDGATG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-2-10-25(23,24)20-16-5-3-4-15-14(16)11-18-17(19-15)21-8-6-13(12-22)7-9-21/h11,13,16,20,22H,2-10,12H2,1H3/t16-/m1/s1.
What are the key properties of N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide?
N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide has a molecular weight of 368.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl]propane-1-sulfonamide is sourced from PubChem (CID 97124494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).