bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine

C27H31FN6O8S — CID 10189257

IUPACbis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine
SMILESFc1cnc(N2CCN(CCCCNc3nc4ccccc4s3)CC2)nc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23FN6S.2C4H4O4/c20-15-13-22-18(23-14-15)26-11-9-25(10-12-26)8-4-3-7-21-19-24-16-5-1-2-6-17(16)27-19;2*5-3(6)1-2-4(7)8/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyFQQDVFUGNXAQRT-LVEZLNDCSA-N
MW618.64 g/mol
LogP2.66
Rot. Bonds11

About bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine

bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine (PubChem CID 10189257) has the molecular formula C27H31FN6O8S and a molecular weight of 618.64 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine
PubChem CID10189257
Molecular FormulaC27H31FN6O8S
Molecular Weight618.64 g/mol
Exact Mass618.19
IUPAC Namebis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine
SMILESFc1cnc(N2CCN(CCCCNc3nc4ccccc4s3)CC2)nc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23FN6S.2C4H4O4/c20-15-13-22-18(23-14-15)26-11-9-25(10-12-26)8-4-3-7-21-19-24-16-5-1-2-6-17(16)27-19;2*5-3(6)1-2-4(7)8/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyFQQDVFUGNXAQRT-LVEZLNDCSA-N
XLogP2.66
TPSA206.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;dihydrochloride
CID 18460654
bis((Z)-but-2-enedioic acid);N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine
CID 11957725
N-(1,3-benzothiazol-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide;hydrochloride
CID 122186391
3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 154873885
6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
CID 161011619
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
CID 122186392
N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide
CID 54386733
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 55671455

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine?
The IUPAC name of bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine (CID 10189257) is bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine is Fc1cnc(N2CCN(CCCCNc3nc4ccccc4s3)CC2)nc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine?
The InChIKey is FQQDVFUGNXAQRT-LVEZLNDCSA-N. The full InChI is InChI=1S/C19H23FN6S.2C4H4O4/c20-15-13-22-18(23-14-15)26-11-9-25(10-12-26)8-4-3-7-21-19-24-16-5-1-2-6-17(16)27-19;2*5-3(6)1-2-4(7)8/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine?
bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine has a molecular weight of 618.64 g/mol, XLogP of 2.66, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 10189257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).