N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

C21H33N5O3S2 — CID 53114866

IUPACN-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)NCCN(C)C)c(C)n2C)sc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C21H33N5O3S2/c1-14-7-10-26(11-8-14)21(27)19-15(2)23-20(30-19)17-13-18(16(3)25(17)6)31(28,29)22-9-12-24(4)5/h13-14,22H,7-12H2,1-6H3
InChIKeyKEZNCJINWCDDPD-UHFFFAOYSA-N
MW467.66 g/mol
LogP2.48
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (PubChem CID 53114866) has the molecular formula C21H33N5O3S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
PubChem CID53114866
Molecular FormulaC21H33N5O3S2
Molecular Weight467.66 g/mol
Exact Mass467.20
IUPAC NameN-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)NCCN(C)C)c(C)n2C)sc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C21H33N5O3S2/c1-14-7-10-26(11-8-14)21(27)19-15(2)23-20(30-19)17-13-18(16(3)25(17)6)31(28,29)22-9-12-24(4)5/h13-14,22H,7-12H2,1-6H3
InChIKeyKEZNCJINWCDDPD-UHFFFAOYSA-N
XLogP2.48
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (CID 53114866) is N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is Cc1nc(-c2cc(S(=O)(=O)NCCN(C)C)c(C)n2C)sc1C(=O)N1CCC(C)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The InChIKey is KEZNCJINWCDDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S2/c1-14-7-10-26(11-8-14)21(27)19-15(2)23-20(30-19)17-13-18(16(3)25(17)6)31(28,29)22-9-12-24(4)5/h13-14,22H,7-12H2,1-6H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide has a molecular weight of 467.66 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is sourced from PubChem (CID 53114866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).