N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine

C17H19N5O3S — CID 126887251

IUPACN-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCC(Nc2ccncn2)CC1
InChIInChI=1S/C17H19N5O3S/c23-26(24,11-15-14-3-1-2-4-16(14)25-21-15)22-9-6-13(7-10-22)20-17-5-8-18-12-19-17/h1-5,8,12-13H,6-7,9-11H2,(H,18,19,20)
InChIKeyKETMJWPCZNYSOR-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.02
Rot. Bonds5

About N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine

N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine (PubChem CID 126887251) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
PubChem CID126887251
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCC(Nc2ccncn2)CC1
InChIInChI=1S/C17H19N5O3S/c23-26(24,11-15-14-3-1-2-4-16(14)25-21-15)22-9-6-13(7-10-22)20-17-5-8-18-12-19-17/h1-5,8,12-13H,6-7,9-11H2,(H,18,19,20)
InChIKeyKETMJWPCZNYSOR-UHFFFAOYSA-N
XLogP2.02
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
N-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887254
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613
3-[[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 121163472

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine?
The IUPAC name of N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine (CID 126887251) is N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine is O=S(=O)(Cc1noc2ccccc12)N1CCC(Nc2ccncn2)CC1.
What is the InChIKey of N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine?
The InChIKey is KETMJWPCZNYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c23-26(24,11-15-14-3-1-2-4-16(14)25-21-15)22-9-6-13(7-10-22)20-17-5-8-18-12-19-17/h1-5,8,12-13H,6-7,9-11H2,(H,18,19,20).
What are the key properties of N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine?
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 373.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 126887251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).