N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine

C26H22N6S — CID 139267530

IUPACN-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine
SMILESc1ccc2c(c1)c1cccc(NCN3CCCCC3)c1c1nnc3sc4cncnc4c3c21
InChIInChI=1S/C26H22N6S/c1-4-11-32(12-5-1)15-29-19-10-6-9-17-16-7-2-3-8-18(16)22-23-24-20(13-27-14-28-24)33-26(23)31-30-25(22)21(17)19/h2-3,6-10,13-14,29H,1,4-5,11-12,15H2
InChIKeyBHEBUSZBZCCOCS-UHFFFAOYSA-N
MW450.57 g/mol
LogP5.95
Rot. Bonds3

About N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine

N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine (PubChem CID 139267530) has the molecular formula C26H22N6S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine.

Molecular Properties

Compound NameN-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine
PubChem CID139267530
Molecular FormulaC26H22N6S
Molecular Weight450.57 g/mol
Exact Mass450.16
IUPAC NameN-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine
SMILESc1ccc2c(c1)c1cccc(NCN3CCCCC3)c1c1nnc3sc4cncnc4c3c21
InChIInChI=1S/C26H22N6S/c1-4-11-32(12-5-1)15-29-19-10-6-9-17-16-7-2-3-8-18(16)22-23-24-20(13-27-14-28-24)33-26(23)31-30-25(22)21(17)19/h2-3,6-10,13-14,29H,1,4-5,11-12,15H2
InChIKeyBHEBUSZBZCCOCS-UHFFFAOYSA-N
XLogP5.95
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine?
The IUPAC name of N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine (CID 139267530) is N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine.
What is the SMILES notation for N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine?
The canonical SMILES for N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine is c1ccc2c(c1)c1cccc(NCN3CCCCC3)c1c1nnc3sc4cncnc4c3c21.
What is the InChIKey of N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine?
The InChIKey is BHEBUSZBZCCOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6S/c1-4-11-32(12-5-1)15-29-19-10-6-9-17-16-7-2-3-8-18(16)22-23-24-20(13-27-14-28-24)33-26(23)31-30-25(22)21(17)19/h2-3,6-10,13-14,29H,1,4-5,11-12,15H2.
What are the key properties of N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine?
N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine has a molecular weight of 450.57 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-1-ylmethyl)-22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-amine is sourced from PubChem (CID 139267530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).