N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide

C21H25N5O3S — CID 118715741

IUPACN'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
SMILESCc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIInChI=1S/C21H25N5O3S/c1-14-8-10-15(11-9-14)24-20-16-12-19(30-21(16)23-13-22-20)25-17(27)6-4-2-3-5-7-18(28)26-29/h8-13,29H,2-7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyOZKTZUXQFQDGJS-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.53
Rot. Bonds10

About N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide

N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide (PubChem CID 118715741) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
PubChem CID118715741
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
SMILESCc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIInChI=1S/C21H25N5O3S/c1-14-8-10-15(11-9-14)24-20-16-12-19(30-21(16)23-13-22-20)25-17(27)6-4-2-3-5-7-18(28)26-29/h8-13,29H,2-7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyOZKTZUXQFQDGJS-UHFFFAOYSA-N
XLogP4.53
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 6539985
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-phenylurea
CID 6539971
Thienopyrimidine deriv. 11
CID 6539972
Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 72
CID 6539979
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-benzylurea
CID 6539981
Thienopyrimidine deriv. 74
CID 6539983
Thienopyrimidine deriv. 75
CID 6539984
Urea, N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-N'-butyl-
CID 6539986
Thienopyrimidine deriv. 10
CID 6539988
Thienopyrimidine deriv. 12
CID 6539989
Thienopyrimidine deriv. 16
CID 6539993

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide (CID 118715741) is N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide is Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1.
What is the InChIKey of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
The InChIKey is OZKTZUXQFQDGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-8-10-15(11-9-14)24-20-16-12-19(30-21(16)23-13-22-20)25-17(27)6-4-2-3-5-7-18(28)26-29/h8-13,29H,2-7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24).
What are the key properties of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide?
N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide has a molecular weight of 427.53 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide is sourced from PubChem (CID 118715741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).