(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide

C21H29N5O5S2 — CID 55941476

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1
InChIInChI=1S/C21H29N5O5S2/c1-13-9-26(10-14(2)31-13)11-18-12-32-21(23-18)24-20(28)15(3)25-33(29,30)19-7-5-17(6-8-19)22-16(4)27/h5-8,12-15,25H,9-11H2,1-4H3,(H,22,27)(H,23,24,28)/t13?,14?,15-/m0/s1
InChIKeyAEZDRCIEXUMVPY-NRXISQOPSA-N
MW495.63 g/mol
LogP2.02
Rot. Bonds8

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 55941476) has the molecular formula C21H29N5O5S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID55941476
Molecular FormulaC21H29N5O5S2
Molecular Weight495.63 g/mol
Exact Mass495.16
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1
InChIInChI=1S/C21H29N5O5S2/c1-13-9-26(10-14(2)31-13)11-18-12-32-21(23-18)24-20(28)15(3)25-33(29,30)19-7-5-17(6-8-19)22-16(4)27/h5-8,12-15,25H,9-11H2,1-4H3,(H,22,27)(H,23,24,28)/t13?,14?,15-/m0/s1
InChIKeyAEZDRCIEXUMVPY-NRXISQOPSA-N
XLogP2.02
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 40820824
2-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide;dihydrochloride
CID 119840433
(2S)-N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 30197433
(2S)-2-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methylpentanamide
CID 119840500
5-acetamido-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 60570943
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 30216768
2-butylsulfanyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 60546760
4-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pentanamide
CID 120564439
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 51324198
3-amino-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]butanamide;dihydrochloride
CID 119840487
(2S)-2-(2,4-dichlorophenoxy)-N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 30196289
ethyl N-[1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55651859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide (CID 55941476) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is AEZDRCIEXUMVPY-NRXISQOPSA-N. The full InChI is InChI=1S/C21H29N5O5S2/c1-13-9-26(10-14(2)31-13)11-18-12-32-21(23-18)24-20(28)15(3)25-33(29,30)19-7-5-17(6-8-19)22-16(4)27/h5-8,12-15,25H,9-11H2,1-4H3,(H,22,27)(H,23,24,28)/t13?,14?,15-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 495.63 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55941476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).