N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide

C15H21N5O4S2 — CID 102476609

IUPACN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide
SMILESNc1nc(=O)n([C@@H]2CCCS2)cc1C#CCNS(=O)(=O)N1CCOCC1
InChIInChI=1S/C15H21N5O4S2/c16-14-12(11-20(15(21)18-14)13-4-2-10-25-13)3-1-5-17-26(22,23)19-6-8-24-9-7-19/h11,13,17H,2,4-10H2,(H2,16,18,21)/t13-/m0/s1
InChIKeyZEWOZKOSJATGAF-ZDUSSCGKSA-N
MW399.50 g/mol
LogP-0.63
Rot. Bonds4

About N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide

N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide (PubChem CID 102476609) has the molecular formula C15H21N5O4S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide
PubChem CID102476609
Molecular FormulaC15H21N5O4S2
Molecular Weight399.50 g/mol
Exact Mass399.10
IUPAC NameN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide
SMILESNc1nc(=O)n([C@@H]2CCCS2)cc1C#CCNS(=O)(=O)N1CCOCC1
InChIInChI=1S/C15H21N5O4S2/c16-14-12(11-20(15(21)18-14)13-4-2-10-25-13)3-1-5-17-26(22,23)19-6-8-24-9-7-19/h11,13,17H,2,4-10H2,(H2,16,18,21)/t13-/m0/s1
InChIKeyZEWOZKOSJATGAF-ZDUSSCGKSA-N
XLogP-0.63
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide?
The IUPAC name of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide (CID 102476609) is N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide?
The canonical SMILES for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide is Nc1nc(=O)n([C@@H]2CCCS2)cc1C#CCNS(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide?
The InChIKey is ZEWOZKOSJATGAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5O4S2/c16-14-12(11-20(15(21)18-14)13-4-2-10-25-13)3-1-5-17-26(22,23)19-6-8-24-9-7-19/h11,13,17H,2,4-10H2,(H2,16,18,21)/t13-/m0/s1.
What are the key properties of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide?
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide has a molecular weight of 399.50 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide is sourced from PubChem (CID 102476609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).