ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid

C21H27N5O3S2 — CID 143370838

IUPACethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESCC.CS.O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIInChI=1S/C18H17N5O3S.C2H6.CH4S/c24-17(25)13-7-12(9-19-10-13)15-11-21-18(27-15)22-16-8-14(1-2-20-16)23-3-5-26-6-4-23;2*1-2/h1-2,7-11H,3-6H2,(H,24,25)(H,20,21,22);1-2H3;2H,1H3
InChIKeyYHQPCCUYSYQWQT-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.45
Rot. Bonds5

About ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid

ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 143370838) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
PubChem CID143370838
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC Nameethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESCC.CS.O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIInChI=1S/C18H17N5O3S.C2H6.CH4S/c24-17(25)13-7-12(9-19-10-13)15-11-21-18(27-15)22-16-8-14(1-2-20-16)23-3-5-26-6-4-23;2*1-2/h1-2,7-11H,3-6H2,(H,24,25)(H,20,21,22);1-2H3;2H,1H3
InChIKeyYHQPCCUYSYQWQT-UHFFFAOYSA-N
XLogP4.45
TPSA100.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide
CID 15980109
N-[2-(methylamino)ethyl]-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980347
3-Amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one
CID 70683114
5-{2-[(4-Morpholin-4-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl}nicotinamide
CID 15979630
5-{2-[(4-Piperazin-1-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl}nicotinic acid
CID 15979633
5-{2-[(4-morpholin-4-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl}-N-(2,2,2-trifluoroethyl)nicotinamide
CID 15980107
N-methyl-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980108
N-(3-aminopropyl)-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980231
N-(2-hydroxyethyl)-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980233
N-(5-methylthiophen-2-yl)-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 70681104
2-[[5-[2-[(4-Morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carbonyl]amino]ethylazanium
CID 72200624
Methyl 4-[[2-amino-5-[5-(morpholinomethyl)-2-thienyl]pyridine-3-carbonyl]amino]pyridine-3-carboxylate
CID 71060833

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (CID 143370838) is ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is CC.CS.O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1.
What is the InChIKey of ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is YHQPCCUYSYQWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S.C2H6.CH4S/c24-17(25)13-7-12(9-19-10-13)15-11-21-18(27-15)22-16-8-14(1-2-20-16)23-3-5-26-6-4-23;2*1-2/h1-2,7-11H,3-6H2,(H,24,25)(H,20,21,22);1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 461.61 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 143370838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).