N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide

C22H29N3O2S2 — CID 163747259

IUPACN-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc(C3=CCOCC3)cs1)CCCC2
InChIInChI=1S/C22H29N3O2S2/c1-14(2)23-10-7-19(26)25-22-20(16-5-3-4-6-18(16)29-22)21-24-17(13-28-21)15-8-11-27-12-9-15/h8,13-14,23H,3-7,9-12H2,1-2H3,(H,25,26)
InChIKeyHHJQGIVMIWWFLM-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.88
Rot. Bonds7

About N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide

N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide (PubChem CID 163747259) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide
PubChem CID163747259
Molecular FormulaC22H29N3O2S2
Molecular Weight431.63 g/mol
Exact Mass431.17
IUPAC NameN-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1sc2c(c1-c1nc(C3=CCOCC3)cs1)CCCC2
InChIInChI=1S/C22H29N3O2S2/c1-14(2)23-10-7-19(26)25-22-20(16-5-3-4-6-18(16)29-22)21-24-17(13-28-21)15-8-11-27-12-9-15/h8,13-14,23H,3-7,9-12H2,1-2H3,(H,25,26)
InChIKeyHHJQGIVMIWWFLM-UHFFFAOYSA-N
XLogP4.88
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide with MolForge

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Related Compounds

3-[[(2S)-butan-2-yl]amino]-N-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 163747258
N-[3-(5-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148059
N-[3-[5-(1-hydroxyethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155555890
N-[3-(5-methoxy-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148061
N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148097
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755854
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755856
tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 137479845
carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281789
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281483
2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734419
2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 72734605

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide (CID 163747259) is N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1sc2c(c1-c1nc(C3=CCOCC3)cs1)CCCC2.
What is the InChIKey of N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide?
The InChIKey is HHJQGIVMIWWFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S2/c1-14(2)23-10-7-19(26)25-22-20(16-5-3-4-6-18(16)29-22)21-24-17(13-28-21)15-8-11-27-12-9-15/h8,13-14,23H,3-7,9-12H2,1-2H3,(H,25,26).
What are the key properties of N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide?
N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide has a molecular weight of 431.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 163747259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).