2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine

C21H22N4S — CID 143935374

IUPAC2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1ccc(C2(c3nc4c(s3)CNCC4)CC2)cc1
InChIInChI=1S/C21H22N4S/c22-16-3-1-2-4-17(16)24-15-7-5-14(6-8-15)21(10-11-21)20-25-18-9-12-23-13-19(18)26-20/h1-8,23-24H,9-13,22H2
InChIKeyPQQBQQDTCQXPHW-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.19
Rot. Bonds4

About 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine

2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine (PubChem CID 143935374) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine
PubChem CID143935374
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1ccc(C2(c3nc4c(s3)CNCC4)CC2)cc1
InChIInChI=1S/C21H22N4S/c22-16-3-1-2-4-17(16)24-15-7-5-14(6-8-15)21(10-11-21)20-25-18-9-12-23-13-19(18)26-20/h1-8,23-24H,9-13,22H2
InChIKeyPQQBQQDTCQXPHW-UHFFFAOYSA-N
XLogP4.19
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine (CID 143935374) is 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine is Nc1ccccc1Nc1ccc(C2(c3nc4c(s3)CNCC4)CC2)cc1.
What is the InChIKey of 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine?
The InChIKey is PQQBQQDTCQXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c22-16-3-1-2-4-17(16)24-15-7-5-14(6-8-15)21(10-11-21)20-25-18-9-12-23-13-19(18)26-20/h1-8,23-24H,9-13,22H2.
What are the key properties of 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine?
2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine has a molecular weight of 362.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclopropyl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 143935374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).