6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

C33H39N7OS2 — CID 157178701

IUPAC6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
SMILESNc1nc2c(s1)CCN(CC1=Cc3ccccc3OC1)CC2.Nc1nc2c(s1)CCN(CC1CC1c1ccncc1)CC2
InChIInChI=1S/C17H19N3OS.C16H20N4S/c18-17-19-14-5-7-20(8-6-16(14)22-17)10-12-9-13-3-1-2-4-15(13)21-11-12;17-16-19-14-3-7-20(8-4-15(14)21-16)10-12-9-13(12)11-1-5-18-6-2-11/h1-4,9H,5-8,10-11H2,(H2,18,19);1-2,5-6,12-13H,3-4,7-10H2,(H2,17,19)
InChIKeyAOIAZHOWPHMSMR-UHFFFAOYSA-N
MW613.86 g/mol
LogP4.93
Rot. Bonds5

About 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (PubChem CID 157178701) has the molecular formula C33H39N7OS2 and a molecular weight of 613.86 g/mol. Its IUPAC name is 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
PubChem CID157178701
Molecular FormulaC33H39N7OS2
Molecular Weight613.86 g/mol
Exact Mass613.27
IUPAC Name6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
SMILESNc1nc2c(s1)CCN(CC1=Cc3ccccc3OC1)CC2.Nc1nc2c(s1)CCN(CC1CC1c1ccncc1)CC2
InChIInChI=1S/C17H19N3OS.C16H20N4S/c18-17-19-14-5-7-20(8-6-16(14)22-17)10-12-9-13-3-1-2-4-15(13)21-11-12;17-16-19-14-3-7-20(8-4-15(14)21-16)10-12-9-13(12)11-1-5-18-6-2-11/h1-4,9H,5-8,10-11H2,(H2,18,19);1-2,5-6,12-13H,3-4,7-10H2,(H2,17,19)
InChIKeyAOIAZHOWPHMSMR-UHFFFAOYSA-N
XLogP4.93
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.86
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The IUPAC name of 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (CID 157178701) is 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.
What is the SMILES notation for 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The canonical SMILES for 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is Nc1nc2c(s1)CCN(CC1=Cc3ccccc3OC1)CC2.Nc1nc2c(s1)CCN(CC1CC1c1ccncc1)CC2.
What is the InChIKey of 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The InChIKey is AOIAZHOWPHMSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.C16H20N4S/c18-17-19-14-5-7-20(8-6-16(14)22-17)10-12-9-13-3-1-2-4-15(13)21-11-12;17-16-19-14-3-7-20(8-4-15(14)21-16)10-12-9-13(12)11-1-5-18-6-2-11/h1-4,9H,5-8,10-11H2,(H2,18,19);1-2,5-6,12-13H,3-4,7-10H2,(H2,17,19).
What are the key properties of 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine has a molecular weight of 613.86 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-chromen-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine;6-[(2-pyridin-4-ylcyclopropyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is sourced from PubChem (CID 157178701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).