2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride

C22H27ClN4O4S2 — CID 155542680

IUPAC2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2csc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C22H26N4O4S2.ClH/c1-22(2,3)17-8-6-16(7-9-17)13-26(32(29,30)19-5-4-10-23-11-19)14-18-15-31-21(25-18)24-12-20(27)28;/h4-11,15H,12-14H2,1-3H3,(H,24,25)(H,27,28);1H
InChIKeyHDDCUHNRRSUCBH-UHFFFAOYSA-N
MW511.07 g/mol
LogP4.14
Rot. Bonds9

About 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride

2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride (PubChem CID 155542680) has the molecular formula C22H27ClN4O4S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride
PubChem CID155542680
Molecular FormulaC22H27ClN4O4S2
Molecular Weight511.07 g/mol
Exact Mass510.12
IUPAC Name2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2csc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C22H26N4O4S2.ClH/c1-22(2,3)17-8-6-16(7-9-17)13-26(32(29,30)19-5-4-10-23-11-19)14-18-15-31-21(25-18)24-12-20(27)28;/h4-11,15H,12-14H2,1-3H3,(H,24,25)(H,27,28);1H
InChIKeyHDDCUHNRRSUCBH-UHFFFAOYSA-N
XLogP4.14
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[6-[[[4-(1-Ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260154
2-[[6-[[[4-(1-Propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260155
2-[[6-[[[4-(1-Ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260293
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[6-[[(4-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815480
2-[[6-[[[4-(1-Methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816091
2-[[6-[[(4-Tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816117
2-[[6-[[(3-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816226
PI3KD/V-IN-01
CID 121445784
2-amino-N-[5-[5-(benzenesulfonamido)-6-methyl-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 145951830
(2R)-2-amino-N-[5-[5-(benzenesulfonamido)-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 145955070
(2S)-2-amino-N-[5-[5-(benzenesulfonamido)-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 145959429

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride (CID 155542680) is 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2csc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl.
What is the InChIKey of 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride?
The InChIKey is HDDCUHNRRSUCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2.ClH/c1-22(2,3)17-8-6-16(7-9-17)13-26(32(29,30)19-5-4-10-23-11-19)14-18-15-31-21(25-18)24-12-20(27)28;/h4-11,15H,12-14H2,1-3H3,(H,24,25)(H,27,28);1H.
What are the key properties of 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride?
2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride has a molecular weight of 511.07 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-1,3-thiazol-2-yl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 155542680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).