3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide

C19H25N7O3S2 — CID 139344353

IUPAC3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide
SMILESC[C@H]1C[C@@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(S(N)(=O)=O)cn34)n2)C1
InChIInChI=1S/C19H25N7O3S2/c1-13-8-14(24-30(2,3)27)11-25(10-13)18-6-7-21-19(23-18)16-9-22-17-5-4-15(12-26(16)17)31(20,28)29/h4-7,9,12-14H,8,10-11H2,1-3H3,(H2,20,28,29)/t13-,14+/m0/s1
InChIKeyBDNTXXKQIXWRGS-UONOGXRCSA-N
MW463.59 g/mol
LogP1.38
Rot. Bonds4

About 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide

3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide (PubChem CID 139344353) has the molecular formula C19H25N7O3S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide
PubChem CID139344353
Molecular FormulaC19H25N7O3S2
Molecular Weight463.59 g/mol
Exact Mass463.15
IUPAC Name3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide
SMILESC[C@H]1C[C@@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(S(N)(=O)=O)cn34)n2)C1
InChIInChI=1S/C19H25N7O3S2/c1-13-8-14(24-30(2,3)27)11-25(10-13)18-6-7-21-19(23-18)16-9-22-17-5-4-15(12-26(16)17)31(20,28)29/h4-7,9,12-14H,8,10-11H2,1-3H3,(H2,20,28,29)/t13-,14+/m0/s1
InChIKeyBDNTXXKQIXWRGS-UONOGXRCSA-N
XLogP1.38
TPSA135.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide?
The IUPAC name of 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide (CID 139344353) is 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide.
What is the SMILES notation for 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide?
The canonical SMILES for 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide is C[C@H]1C[C@@H](N=S(C)(C)=O)CN(c2ccnc(-c3cnc4ccc(S(N)(=O)=O)cn34)n2)C1.
What is the InChIKey of 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide?
The InChIKey is BDNTXXKQIXWRGS-UONOGXRCSA-N. The full InChI is InChI=1S/C19H25N7O3S2/c1-13-8-14(24-30(2,3)27)11-25(10-13)18-6-7-21-19(23-18)16-9-22-17-5-4-15(12-26(16)17)31(20,28)29/h4-7,9,12-14H,8,10-11H2,1-3H3,(H2,20,28,29)/t13-,14+/m0/s1.
What are the key properties of 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide?
3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide has a molecular weight of 463.59 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide is sourced from PubChem (CID 139344353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).